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

C36H45ClN4O — CID 166691495

IUPACN-(4-aminocyclohexyl)-3-[1-(cyclohexylmethyl)-5-pyridin-4-ylindol-3-yl]-3-(3-methylphenyl)propanamide;hydrochloride
SMILESCc1cccc(C(CC(=O)NC2CCC(N)CC2)c2cn(CC3CCCCC3)c3ccc(-c4ccncc4)cc23)c1.Cl
InChIInChI=1S/C36H44N4O.ClH/c1-25-6-5-9-29(20-25)32(22-36(41)39-31-13-11-30(37)12-14-31)34-24-40(23-26-7-3-2-4-8-26)35-15-10-28(21-33(34)35)27-16-18-38-19-17-27;/h5-6,9-10,15-21,24,26,30-32H,2-4,7-8,11-14,22-23,37H2,1H3,(H,39,41);1H
InChIKeyQCNOVLHLXZWFBL-UHFFFAOYSA-N
MW585.24 g/mol
LogP7.92
Rot. Bonds8

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

N-(4-aminocyclohexyl)-3-[1-(cyclohexylmethyl)-5-pyridin-4-ylindol-3-yl]-3-(3-methylphenyl)propanamide;hydrochloride (PubChem CID 166691495) has the molecular formula C36H45ClN4O and a molecular weight of 585.24 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-3-[1-(cyclohexylmethyl)-5-pyridin-4-ylindol-3-yl]-3-(3-methylphenyl)propanamide;hydrochloride.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-3-[1-(cyclohexylmethyl)-5-pyridin-4-ylindol-3-yl]-3-(3-methylphenyl)propanamide;hydrochloride
PubChem CID166691495
Molecular FormulaC36H45ClN4O
Molecular Weight585.24 g/mol
Exact Mass584.33
IUPAC NameN-(4-aminocyclohexyl)-3-[1-(cyclohexylmethyl)-5-pyridin-4-ylindol-3-yl]-3-(3-methylphenyl)propanamide;hydrochloride
SMILESCc1cccc(C(CC(=O)NC2CCC(N)CC2)c2cn(CC3CCCCC3)c3ccc(-c4ccncc4)cc23)c1.Cl
InChIInChI=1S/C36H44N4O.ClH/c1-25-6-5-9-29(20-25)32(22-36(41)39-31-13-11-30(37)12-14-31)34-24-40(23-26-7-3-2-4-8-26)35-15-10-28(21-33(34)35)27-16-18-38-19-17-27;/h5-6,9-10,15-21,24,26,30-32H,2-4,7-8,11-14,22-23,37H2,1H3,(H,39,41);1H
InChIKeyQCNOVLHLXZWFBL-UHFFFAOYSA-N
XLogP7.92
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.24
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-3-[1-(cyclohexylmethyl)-5-pyridin-4-ylindol-3-yl]-3-(3-methylphenyl)propanamide;hydrochloride?
The IUPAC name of N-(4-aminocyclohexyl)-3-[1-(cyclohexylmethyl)-5-pyridin-4-ylindol-3-yl]-3-(3-methylphenyl)propanamide;hydrochloride (CID 166691495) is N-(4-aminocyclohexyl)-3-[1-(cyclohexylmethyl)-5-pyridin-4-ylindol-3-yl]-3-(3-methylphenyl)propanamide;hydrochloride.
What is the SMILES notation for N-(4-aminocyclohexyl)-3-[1-(cyclohexylmethyl)-5-pyridin-4-ylindol-3-yl]-3-(3-methylphenyl)propanamide;hydrochloride?
The canonical SMILES for N-(4-aminocyclohexyl)-3-[1-(cyclohexylmethyl)-5-pyridin-4-ylindol-3-yl]-3-(3-methylphenyl)propanamide;hydrochloride is Cc1cccc(C(CC(=O)NC2CCC(N)CC2)c2cn(CC3CCCCC3)c3ccc(-c4ccncc4)cc23)c1.Cl.
What is the InChIKey of N-(4-aminocyclohexyl)-3-[1-(cyclohexylmethyl)-5-pyridin-4-ylindol-3-yl]-3-(3-methylphenyl)propanamide;hydrochloride?
The InChIKey is QCNOVLHLXZWFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4O.ClH/c1-25-6-5-9-29(20-25)32(22-36(41)39-31-13-11-30(37)12-14-31)34-24-40(23-26-7-3-2-4-8-26)35-15-10-28(21-33(34)35)27-16-18-38-19-17-27;/h5-6,9-10,15-21,24,26,30-32H,2-4,7-8,11-14,22-23,37H2,1H3,(H,39,41);1H.
What are the key properties of N-(4-aminocyclohexyl)-3-[1-(cyclohexylmethyl)-5-pyridin-4-ylindol-3-yl]-3-(3-methylphenyl)propanamide;hydrochloride?
N-(4-aminocyclohexyl)-3-[1-(cyclohexylmethyl)-5-pyridin-4-ylindol-3-yl]-3-(3-methylphenyl)propanamide;hydrochloride has a molecular weight of 585.24 g/mol, XLogP of 7.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-3-[1-(cyclohexylmethyl)-5-pyridin-4-ylindol-3-yl]-3-(3-methylphenyl)propanamide;hydrochloride is sourced from PubChem (CID 166691495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).