(4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

C32H31N5O2 — CID 97034453

About (4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

(4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one (PubChem CID 97034453) has the molecular formula C32H31N5O2 and a molecular weight of 517.63 g/mol. Its IUPAC name is (4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: (4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• PubChem CID: 97034453
• Molecular Formula: C32H31N5O2
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.25
• IUPAC Name: (4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• SMILES: O=C1C[C@H](C(=O)N2CCC(c3c[nH]c4ccccc34)(c3c[nH]c4ccccc34)CC2)CN1Cc1cccnc1
• InChI: InChI=1S/C32H31N5O2/c38-30-16-23(21-37(30)20-22-6-5-13-33-17-22)31(39)36-14-11-32(12-15-36,26-18-34-28-9-3-1-7-24(26)28)27-19-35-29-10-4-2-8-25(27)29/h1-10,13,17-19,23,34-35H,11-12,14-16,20-21H2/t23-/m0/s1
• InChIKey: KCVLMDAAXFNIQT-QHCPKHFHSA-N
• XLogP: 5.00
• TPSA: 85.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one?

The IUPAC name of (4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one (CID 97034453) is (4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one.

What is the SMILES notation for (4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one?

The canonical SMILES for (4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one is O=C1C[C@H](C(=O)N2CCC(c3c[nH]c4ccccc34)(c3c[nH]c4ccccc34)CC2)CN1Cc1cccnc1.

What is the InChIKey of (4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one?

The InChIKey is KCVLMDAAXFNIQT-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H31N5O2/c38-30-16-23(21-37(30)20-22-6-5-13-33-17-22)31(39)36-14-11-32(12-15-36,26-18-34-28-9-3-1-7-24(26)28)27-19-35-29-10-4-2-8-25(27)29/h1-10,13,17-19,23,34-35H,11-12,14-16,20-21H2/t23-/m0/s1.

What are the key properties of (4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one?

(4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one has a molecular weight of 517.63 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 97034453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).