N-(4-aminocyclohexyl)-3-[5-cyano-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propanamide;hydrochloride

C32H41ClN4O — CID 162459873

IUPACN-(4-aminocyclohexyl)-3-[5-cyano-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propanamide;hydrochloride
SMILESCc1cccc(C(CC(=O)NC2CCC(N)CC2)c2cn(CC3CCCCC3)c3ccc(C#N)cc23)c1.Cl
InChIInChI=1S/C32H40N4O.ClH/c1-22-6-5-9-25(16-22)28(18-32(37)35-27-13-11-26(34)12-14-27)30-21-36(20-23-7-3-2-4-8-23)31-15-10-24(19-33)17-29(30)31;/h5-6,9-10,15-17,21,23,26-28H,2-4,7-8,11-14,18,20,34H2,1H3,(H,35,37);1H
InChIKeyNQCBKUGAJJWEDR-UHFFFAOYSA-N
MW533.16 g/mol
LogP6.73
Rot. Bonds7

About N-(4-aminocyclohexyl)-3-[5-cyano-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propanamide;hydrochloride

N-(4-aminocyclohexyl)-3-[5-cyano-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propanamide;hydrochloride (PubChem CID 162459873) has the molecular formula C32H41ClN4O and a molecular weight of 533.16 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-3-[5-cyano-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propanamide;hydrochloride.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-3-[5-cyano-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propanamide;hydrochloride
PubChem CID162459873
Molecular FormulaC32H41ClN4O
Molecular Weight533.16 g/mol
Exact Mass532.30
IUPAC NameN-(4-aminocyclohexyl)-3-[5-cyano-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propanamide;hydrochloride
SMILESCc1cccc(C(CC(=O)NC2CCC(N)CC2)c2cn(CC3CCCCC3)c3ccc(C#N)cc23)c1.Cl
InChIInChI=1S/C32H40N4O.ClH/c1-22-6-5-9-25(16-22)28(18-32(37)35-27-13-11-26(34)12-14-27)30-21-36(20-23-7-3-2-4-8-23)31-15-10-24(19-33)17-29(30)31;/h5-6,9-10,15-17,21,23,26-28H,2-4,7-8,11-14,18,20,34H2,1H3,(H,35,37);1H
InChIKeyNQCBKUGAJJWEDR-UHFFFAOYSA-N
XLogP6.73
TPSA83.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.16
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-aminocyclohexyl)-3-[1-(cyclohexylmethyl)-5-pyridin-4-ylindol-3-yl]-3-(3-methylphenyl)propanamide;hydrochloride
CID 166691495
N-(4-aminocyclohexyl)-3-[5-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propanamide
CID 142579439
3-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)-N-piperidin-4-ylpropanamide;hydrochloride
CID 157211612
N-cyclohexyl-3-[1-(cyclohexylmethyl)-5-methoxyindol-3-yl]-3-(3-methylphenyl)propanamide
CID 142579601
3-[1-(cyclohexylmethyl)-5-fluoroindol-3-yl]-3-(3-methylphenyl)-N-piperidin-4-ylpropanamide
CID 142579632
3-[1-(cyclopentylmethyl)indol-3-yl]-3-(3-methylphenyl)-N-piperidin-4-ylpropanamide
CID 142579389
4-[[3-[1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propanoyl]amino]-N-hydroxycyclohexane-1-carboxamide;hydrochloride
CID 166691488
3-[1-(cyclohexylmethyl)indol-3-yl]-N-[4-[2-(hydroxyamino)-2-oxoethyl]cyclohexyl]-3-(3-methylphenyl)propanamide
CID 142579603
3-[3-[(4-aminocyclohexyl)amino]-1-(3-methylphenyl)propyl]-1-(oxan-4-ylmethyl)indole-5-carbonitrile;hydrochloride
CID 158568536
N-(4-aminocyclohexyl)-3-[1-(cyclohexylmethyl)indol-3-yl]-3-[3-(trifluoromethyl)phenyl]propanamide
CID 166691579
1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)-5-methoxyindol-3-yl]-4-(3-methylphenyl)butan-2-one;hydrochloride
CID 161334455
N-(4-aminocyclohexyl)-3-[1-(cyclohexylmethyl)indol-3-yl]-4-(3-methylphenyl)butanamide;hydrochloride
CID 162460029

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-3-[5-cyano-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propanamide;hydrochloride?
The IUPAC name of N-(4-aminocyclohexyl)-3-[5-cyano-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propanamide;hydrochloride (CID 162459873) is N-(4-aminocyclohexyl)-3-[5-cyano-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propanamide;hydrochloride.
What is the SMILES notation for N-(4-aminocyclohexyl)-3-[5-cyano-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propanamide;hydrochloride?
The canonical SMILES for N-(4-aminocyclohexyl)-3-[5-cyano-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propanamide;hydrochloride is Cc1cccc(C(CC(=O)NC2CCC(N)CC2)c2cn(CC3CCCCC3)c3ccc(C#N)cc23)c1.Cl.
What is the InChIKey of N-(4-aminocyclohexyl)-3-[5-cyano-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propanamide;hydrochloride?
The InChIKey is NQCBKUGAJJWEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O.ClH/c1-22-6-5-9-25(16-22)28(18-32(37)35-27-13-11-26(34)12-14-27)30-21-36(20-23-7-3-2-4-8-23)31-15-10-24(19-33)17-29(30)31;/h5-6,9-10,15-17,21,23,26-28H,2-4,7-8,11-14,18,20,34H2,1H3,(H,35,37);1H.
What are the key properties of N-(4-aminocyclohexyl)-3-[5-cyano-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propanamide;hydrochloride?
N-(4-aminocyclohexyl)-3-[5-cyano-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propanamide;hydrochloride has a molecular weight of 533.16 g/mol, XLogP of 6.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-3-[5-cyano-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propanamide;hydrochloride is sourced from PubChem (CID 162459873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).