1-[3-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]propyl]indole-5-carbonitrile

C38H42N4O — CID 175873104

About 1-[3-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]propyl]indole-5-carbonitrile

1-[3-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]propyl]indole-5-carbonitrile (PubChem CID 175873104) has the molecular formula C38H42N4O and a molecular weight of 570.78 g/mol. Its IUPAC name is 1-[3-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]propyl]indole-5-carbonitrile.

Molecular Properties

• Compound Name: 1-[3-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]propyl]indole-5-carbonitrile
• PubChem CID: 175873104
• Molecular Formula: C38H42N4O
• Molecular Weight: 570.78 g/mol
• Exact Mass: 570.34
• IUPAC Name: 1-[3-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]propyl]indole-5-carbonitrile
• SMILES: N#Cc1ccc2c(ccn2CCCN2CC=C(c3ccc(C(=O)CCC4CCN(Cc5ccccc5)CC4)cc3)CC2)c1
• InChI: InChI=1S/C38H42N4O/c39-28-32-7-13-37-36(27-32)19-26-42(37)21-4-20-40-24-17-34(18-25-40)33-9-11-35(12-10-33)38(43)14-8-30-15-22-41(23-16-30)29-31-5-2-1-3-6-31/h1-3,5-7,9-13,17,19,26-27,30H,4,8,14-16,18,20-25,29H2
• InChIKey: VGSOCRZIHDJVAL-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 52.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.78
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]propyl]indole-5-carbonitrile?

The IUPAC name of 1-[3-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]propyl]indole-5-carbonitrile (CID 175873104) is 1-[3-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]propyl]indole-5-carbonitrile.

What is the SMILES notation for 1-[3-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]propyl]indole-5-carbonitrile?

The canonical SMILES for 1-[3-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]propyl]indole-5-carbonitrile is N#Cc1ccc2c(ccn2CCCN2CC=C(c3ccc(C(=O)CCC4CCN(Cc5ccccc5)CC4)cc3)CC2)c1.

What is the InChIKey of 1-[3-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]propyl]indole-5-carbonitrile?

The InChIKey is VGSOCRZIHDJVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N4O/c39-28-32-7-13-37-36(27-32)19-26-42(37)21-4-20-40-24-17-34(18-25-40)33-9-11-35(12-10-33)38(43)14-8-30-15-22-41(23-16-30)29-31-5-2-1-3-6-31/h1-3,5-7,9-13,17,19,26-27,30H,4,8,14-16,18,20-25,29H2.

What are the key properties of 1-[3-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]propyl]indole-5-carbonitrile?

1-[3-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]propyl]indole-5-carbonitrile has a molecular weight of 570.78 g/mol, XLogP of 7.57, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]propyl]indole-5-carbonitrile is sourced from PubChem (CID 175873104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).