3-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)-N-piperidin-4-ylpropanamide;hydrochloride

C30H39BrClN3O — CID 157211612

IUPAC3-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)-N-piperidin-4-ylpropanamide;hydrochloride
SMILESCc1cccc(C(CC(=O)NC2CCNCC2)c2cn(CC3CCCCC3)c3ccc(Br)cc23)c1.Cl
InChIInChI=1S/C30H38BrN3O.ClH/c1-21-6-5-9-23(16-21)26(18-30(35)33-25-12-14-32-15-13-25)28-20-34(19-22-7-3-2-4-8-22)29-11-10-24(31)17-27(28)29;/h5-6,9-11,16-17,20,22,25-26,32H,2-4,7-8,12-15,18-19H2,1H3,(H,33,35);1H
InChIKeyMCPYZGVMJUDVRZ-UHFFFAOYSA-N
MW573.02 g/mol
LogP7.10
Rot. Bonds7

About 3-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)-N-piperidin-4-ylpropanamide;hydrochloride

3-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)-N-piperidin-4-ylpropanamide;hydrochloride (PubChem CID 157211612) has the molecular formula C30H39BrClN3O and a molecular weight of 573.02 g/mol. Its IUPAC name is 3-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)-N-piperidin-4-ylpropanamide;hydrochloride.

Molecular Properties

Compound Name3-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)-N-piperidin-4-ylpropanamide;hydrochloride
PubChem CID157211612
Molecular FormulaC30H39BrClN3O
Molecular Weight573.02 g/mol
Exact Mass571.20
IUPAC Name3-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)-N-piperidin-4-ylpropanamide;hydrochloride
SMILESCc1cccc(C(CC(=O)NC2CCNCC2)c2cn(CC3CCCCC3)c3ccc(Br)cc23)c1.Cl
InChIInChI=1S/C30H38BrN3O.ClH/c1-21-6-5-9-23(16-21)26(18-30(35)33-25-12-14-32-15-13-25)28-20-34(19-22-7-3-2-4-8-22)29-11-10-24(31)17-27(28)29;/h5-6,9-11,16-17,20,22,25-26,32H,2-4,7-8,12-15,18-19H2,1H3,(H,33,35);1H
InChIKeyMCPYZGVMJUDVRZ-UHFFFAOYSA-N
XLogP7.10
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.02
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)-N-piperidin-4-ylpropanamide;hydrochloride?
The IUPAC name of 3-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)-N-piperidin-4-ylpropanamide;hydrochloride (CID 157211612) is 3-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)-N-piperidin-4-ylpropanamide;hydrochloride.
What is the SMILES notation for 3-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)-N-piperidin-4-ylpropanamide;hydrochloride?
The canonical SMILES for 3-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)-N-piperidin-4-ylpropanamide;hydrochloride is Cc1cccc(C(CC(=O)NC2CCNCC2)c2cn(CC3CCCCC3)c3ccc(Br)cc23)c1.Cl.
What is the InChIKey of 3-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)-N-piperidin-4-ylpropanamide;hydrochloride?
The InChIKey is MCPYZGVMJUDVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38BrN3O.ClH/c1-21-6-5-9-23(16-21)26(18-30(35)33-25-12-14-32-15-13-25)28-20-34(19-22-7-3-2-4-8-22)29-11-10-24(31)17-27(28)29;/h5-6,9-11,16-17,20,22,25-26,32H,2-4,7-8,12-15,18-19H2,1H3,(H,33,35);1H.
What are the key properties of 3-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)-N-piperidin-4-ylpropanamide;hydrochloride?
3-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)-N-piperidin-4-ylpropanamide;hydrochloride has a molecular weight of 573.02 g/mol, XLogP of 7.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)-N-piperidin-4-ylpropanamide;hydrochloride is sourced from PubChem (CID 157211612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).