ISDA: 7DBJ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: H1U

IUPAC Name: N-[[3-[2-[(phenylmethyl)amino]ethyl]-1H-indol-2-yl]methyl]cycloheptanamine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CNCCc2c(CNC3CCCCCC3)[nH]c3ccccc23)cc1

InChI: InChI=1S/C25H33N3/c1-2-7-13-21(12-6-1)27-19-25-23(22-14-8-9-15-24(22)28-25)16-17-26-18-20-10-4-3-5-11-20/h3-5,8-11,14-15,21,26-28H,1-2,6-7,12-13,16-19H2

InChI Key: VJTXDVYRAXQJAK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C25 H33 N3

Molecular weight: 375.550

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 3

Rotatable Bonds: 8

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[[3-[2-[(phenylmethyl)amino]ethyl]-1~{H}-indol-2-yl]methyl]cycloheptanamine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C25H33N3/c1-2-7-13-21(12-6-1)27-19-25-23(22-14-8-9-15-24(22)28-25)16-17-26-18-20-10-4-3-5-11-20/h3-5,8-11,14-15,21,26-28H,1-2,6-7,12-13,16-19H2
InChIKey	InChI	1.03	VJTXDVYRAXQJAK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C1CCCC(CC1)NCc2[nH]c3ccccc3c2CCNCc4ccccc4
SMILES	CACTVS	3.385	C1CCCC(CC1)NCc2[nH]c3ccccc3c2CCNCc4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CNCCc2c3ccccc3[nH]c2CNC4CCCCCC4
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CNCCc2c3ccccc3[nH]c2CNC4CCCCCC4

Chemical Database Mapping

Database	Reference ID
PubChem	156619928

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