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

C34H34N4O2 — CID 97034491

IUPAC(4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2C[C@@H](C(=O)N3CCC(c4c[nH]c5ccccc45)(c4c[nH]c5ccccc45)CC3)CC2=O)c(C)c1
InChIInChI=1S/C34H34N4O2/c1-22-11-12-31(23(2)17-22)38-21-24(18-32(38)39)33(40)37-15-13-34(14-16-37,27-19-35-29-9-5-3-7-25(27)29)28-20-36-30-10-6-4-8-26(28)30/h3-12,17,19-20,24,35-36H,13-16,18,21H2,1-2H3/t24-/m0/s1
InChIKeyRWCHRRCOJIBLRA-DEOSSOPVSA-N
MW530.67 g/mol
LogP6.23
Rot. Bonds4

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

(4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one (PubChem CID 97034491) has the molecular formula C34H34N4O2 and a molecular weight of 530.67 g/mol. Its IUPAC name is (4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one
PubChem CID97034491
Molecular FormulaC34H34N4O2
Molecular Weight530.67 g/mol
Exact Mass530.27
IUPAC Name(4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2C[C@@H](C(=O)N3CCC(c4c[nH]c5ccccc45)(c4c[nH]c5ccccc45)CC3)CC2=O)c(C)c1
InChIInChI=1S/C34H34N4O2/c1-22-11-12-31(23(2)17-22)38-21-24(18-32(38)39)33(40)37-15-13-34(14-16-37,27-19-35-29-9-5-3-7-25(27)29)28-20-36-30-10-6-4-8-26(28)30/h3-12,17,19-20,24,35-36H,13-16,18,21H2,1-2H3/t24-/m0/s1
InChIKeyRWCHRRCOJIBLRA-DEOSSOPVSA-N
XLogP6.23
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one (CID 97034491) is (4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one is Cc1ccc(N2C[C@@H](C(=O)N3CCC(c4c[nH]c5ccccc45)(c4c[nH]c5ccccc45)CC3)CC2=O)c(C)c1.
What is the InChIKey of (4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one?
The InChIKey is RWCHRRCOJIBLRA-DEOSSOPVSA-N. The full InChI is InChI=1S/C34H34N4O2/c1-22-11-12-31(23(2)17-22)38-21-24(18-32(38)39)33(40)37-15-13-34(14-16-37,27-19-35-29-9-5-3-7-25(27)29)28-20-36-30-10-6-4-8-26(28)30/h3-12,17,19-20,24,35-36H,13-16,18,21H2,1-2H3/t24-/m0/s1.
What are the key properties of (4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one?
(4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one has a molecular weight of 530.67 g/mol, XLogP of 6.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 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-(2,4-dimethylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 97034491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).