3-[3-[(4-aminocyclohexyl)amino]-1-(3-methylphenyl)propyl]-1-(oxan-4-ylmethyl)indole-5-carbonitrile;hydrochloride

C31H41ClN4O — CID 158568536

IUPAC3-[3-[(4-aminocyclohexyl)amino]-1-(3-methylphenyl)propyl]-1-(oxan-4-ylmethyl)indole-5-carbonitrile;hydrochloride
SMILESCc1cccc(C(CCNC2CCC(N)CC2)c2cn(CC3CCOCC3)c3ccc(C#N)cc23)c1.Cl
InChIInChI=1S/C31H40N4O.ClH/c1-22-3-2-4-25(17-22)28(11-14-34-27-8-6-26(33)7-9-27)30-21-35(20-23-12-15-36-16-13-23)31-10-5-24(19-32)18-29(30)31;/h2-5,10,17-18,21,23,26-28,34H,6-9,11-16,20,33H2,1H3;1H
InChIKeyAJTJNTPIWDAYLF-UHFFFAOYSA-N
MW521.15 g/mol
LogP6.05
Rot. Bonds8

About 3-[3-[(4-aminocyclohexyl)amino]-1-(3-methylphenyl)propyl]-1-(oxan-4-ylmethyl)indole-5-carbonitrile;hydrochloride

3-[3-[(4-aminocyclohexyl)amino]-1-(3-methylphenyl)propyl]-1-(oxan-4-ylmethyl)indole-5-carbonitrile;hydrochloride (PubChem CID 158568536) has the molecular formula C31H41ClN4O and a molecular weight of 521.15 g/mol. Its IUPAC name is 3-[3-[(4-aminocyclohexyl)amino]-1-(3-methylphenyl)propyl]-1-(oxan-4-ylmethyl)indole-5-carbonitrile;hydrochloride.

Molecular Properties

Compound Name3-[3-[(4-aminocyclohexyl)amino]-1-(3-methylphenyl)propyl]-1-(oxan-4-ylmethyl)indole-5-carbonitrile;hydrochloride
PubChem CID158568536
Molecular FormulaC31H41ClN4O
Molecular Weight521.15 g/mol
Exact Mass520.30
IUPAC Name3-[3-[(4-aminocyclohexyl)amino]-1-(3-methylphenyl)propyl]-1-(oxan-4-ylmethyl)indole-5-carbonitrile;hydrochloride
SMILESCc1cccc(C(CCNC2CCC(N)CC2)c2cn(CC3CCOCC3)c3ccc(C#N)cc23)c1.Cl
InChIInChI=1S/C31H40N4O.ClH/c1-22-3-2-4-25(17-22)28(11-14-34-27-8-6-26(33)7-9-27)30-21-35(20-23-12-15-36-16-13-23)31-10-5-24(19-32)18-29(30)31;/h2-5,10,17-18,21,23,26-28,34H,6-9,11-16,20,33H2,1H3;1H
InChIKeyAJTJNTPIWDAYLF-UHFFFAOYSA-N
XLogP6.05
TPSA76.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.15
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[3-[(4-aminocyclohexyl)amino]-1-(3-methylphenyl)propyl]-1-(oxan-4-ylmethyl)indole-5-carbonitrile;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-[3-[1-(cyclohexylmethyl)-5-nitroindol-3-yl]-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine
CID 166691521
N-(4-aminocyclohexyl)-3-[5-cyano-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propanamide;hydrochloride
CID 162459873
tert-butyl N-[4-[[3-[5-(aminomethyl)-1-(oxan-4-ylmethyl)indol-3-yl]-3-(3-methylphenyl)propyl]amino]cyclohexyl]carbamate
CID 142579324
N-[3-[1-(cyclopentylmethyl)indol-3-yl]-3-(3-methylphenyl)propyl]cyclohexanamine
CID 142579745
4-N-[3-[1-(1-adamantylmethyl)indol-3-yl]-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine;hydrochloride
CID 166691451
N-[3-[1-(cyclohexylmethyl)-5-(2-methoxyphenyl)indol-3-yl]-3-(3-methylphenyl)propyl]cyclohexanamine
CID 142579624
4-N-[3-(1-cyclohexyl-5-nitroindol-3-yl)-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine;methane
CID 159488727
4-[5-bromo-1-(oxan-4-ylmethyl)indol-3-yl]-4-(3-methylphenyl)-1-piperidin-4-ylbutan-2-one
CID 158951631
1-[3-[1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propyl]piperidin-4-amine;methane
CID 160945637
N-(4-aminocyclohexyl)-3-[1-(cyclohexylmethyl)-5-pyridin-4-ylindol-3-yl]-3-(3-methylphenyl)propanamide;hydrochloride
CID 166691495
N-[[4-(aminomethyl)cyclohexyl]methyl]-3-[1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propan-1-amine
CID 142579399
1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)-5-methoxyindol-3-yl]-4-(3-methylphenyl)butan-2-one;hydrochloride
CID 161334455

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-aminocyclohexyl)amino]-1-(3-methylphenyl)propyl]-1-(oxan-4-ylmethyl)indole-5-carbonitrile;hydrochloride?
The IUPAC name of 3-[3-[(4-aminocyclohexyl)amino]-1-(3-methylphenyl)propyl]-1-(oxan-4-ylmethyl)indole-5-carbonitrile;hydrochloride (CID 158568536) is 3-[3-[(4-aminocyclohexyl)amino]-1-(3-methylphenyl)propyl]-1-(oxan-4-ylmethyl)indole-5-carbonitrile;hydrochloride.
What is the SMILES notation for 3-[3-[(4-aminocyclohexyl)amino]-1-(3-methylphenyl)propyl]-1-(oxan-4-ylmethyl)indole-5-carbonitrile;hydrochloride?
The canonical SMILES for 3-[3-[(4-aminocyclohexyl)amino]-1-(3-methylphenyl)propyl]-1-(oxan-4-ylmethyl)indole-5-carbonitrile;hydrochloride is Cc1cccc(C(CCNC2CCC(N)CC2)c2cn(CC3CCOCC3)c3ccc(C#N)cc23)c1.Cl.
What is the InChIKey of 3-[3-[(4-aminocyclohexyl)amino]-1-(3-methylphenyl)propyl]-1-(oxan-4-ylmethyl)indole-5-carbonitrile;hydrochloride?
The InChIKey is AJTJNTPIWDAYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O.ClH/c1-22-3-2-4-25(17-22)28(11-14-34-27-8-6-26(33)7-9-27)30-21-35(20-23-12-15-36-16-13-23)31-10-5-24(19-32)18-29(30)31;/h2-5,10,17-18,21,23,26-28,34H,6-9,11-16,20,33H2,1H3;1H.
What are the key properties of 3-[3-[(4-aminocyclohexyl)amino]-1-(3-methylphenyl)propyl]-1-(oxan-4-ylmethyl)indole-5-carbonitrile;hydrochloride?
3-[3-[(4-aminocyclohexyl)amino]-1-(3-methylphenyl)propyl]-1-(oxan-4-ylmethyl)indole-5-carbonitrile;hydrochloride has a molecular weight of 521.15 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-aminocyclohexyl)amino]-1-(3-methylphenyl)propyl]-1-(oxan-4-ylmethyl)indole-5-carbonitrile;hydrochloride is sourced from PubChem (CID 158568536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).