ISDA: 6BPP

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: E1M

IUPAC Name: (2E)-3-{6-[(1S)-1-(3-amino-2,6-dichlorophenyl)ethoxy]-4-cyclopropylquinolin-3-yl}prop-2-enoic acid

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(COc2ccc3nccc(C4CC4)c3c2)cc1

InChI: InChI=1S/C19H17NO/c1-2-4-14(5-3-1)13-21-16-8-9-19-18(12-16)17(10-11-20-19)15-6-7-15/h1-5,8-12,15H,6-7,13H2

InChI Key: KZBKHNULTCCVQZ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C23 H20 Cl2 N2 O3

Molecular weight: 443.323

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 8

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(2E)-3-{6-[(1S)-1-(3-amino-2,6-dichlorophenyl)ethoxy]-4-cyclopropylquinolin-3-yl}prop-2-enoic acid
OpenEye OEToolkits	2.0.6	(~{E})-3-[6-[(1~{S})-1-[3-azanyl-2,6-bis(chloranyl)phenyl]ethoxy]-4-cyclopropyl-quinolin-3-yl]prop-2-enoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4(C(C)Oc1cc2c(cc1)ncc(c2C3CC3)[C@H]=CC(O)=O)c(c(ccc4Cl)N)Cl
InChI	InChI	1.03	InChI=1S/C23H20Cl2N2O3/c1-12(21-17(24)6-7-18(26)23(21)25)30-15-5-8-19-16(10-15)22(13-2-3-13)14(11-27-19)4-9-20(28)29/h4-13H,2-3,26H2,1H3,(H,28,29)/b9-4+/t12-/m0/s1
InChIKey	InChI	1.03	XJXAZWMUTUJRMD-KFRNIWOLSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](Oc1ccc2ncc(/C=C/C(O)=O)c(C3CC3)c2c1)c4c(Cl)ccc(N)c4Cl
SMILES	CACTVS	3.385	C[CH](Oc1ccc2ncc(C=CC(O)=O)c(C3CC3)c2c1)c4c(Cl)ccc(N)c4Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C[C@@H](c1c(ccc(c1Cl)N)Cl)Oc2ccc3c(c2)c(c(cn3)/C=C/C(=O)O)C4CC4
SMILES	OpenEye OEToolkits	2.0.6	CC(c1c(ccc(c1Cl)N)Cl)Oc2ccc3c(c2)c(c(cn3)C=CC(=O)O)C4CC4

Chemical Database Mapping

Database	Reference ID
PubChem	133053998