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

C32H29ClN4O2 — CID 98397073

IUPAC(4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2-chlorophenyl)pyrrolidin-2-one
SMILESO=C([C@H]1CC(=O)N(c2ccccc2Cl)C1)N1CCC(c2c[nH]c3ccccc23)(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C32H29ClN4O2/c33-26-9-3-6-12-29(26)37-20-21(17-30(37)38)31(39)36-15-13-32(14-16-36,24-18-34-27-10-4-1-7-22(24)27)25-19-35-28-11-5-2-8-23(25)28/h1-12,18-19,21,34-35H,13-17,20H2/t21-/m0/s1
InChIKeyLOBSOMHFYOVXRW-NRFANRHFSA-N
MW537.06 g/mol
LogP6.26
Rot. Bonds4

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

(4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2-chlorophenyl)pyrrolidin-2-one (PubChem CID 98397073) has the molecular formula C32H29ClN4O2 and a molecular weight of 537.06 g/mol. Its IUPAC name is (4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2-chlorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2-chlorophenyl)pyrrolidin-2-one
PubChem CID98397073
Molecular FormulaC32H29ClN4O2
Molecular Weight537.06 g/mol
Exact Mass536.20
IUPAC Name(4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2-chlorophenyl)pyrrolidin-2-one
SMILESO=C([C@H]1CC(=O)N(c2ccccc2Cl)C1)N1CCC(c2c[nH]c3ccccc23)(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C32H29ClN4O2/c33-26-9-3-6-12-29(26)37-20-21(17-30(37)38)31(39)36-15-13-32(14-16-36,24-18-34-27-10-4-1-7-22(24)27)25-19-35-28-11-5-2-8-23(25)28/h1-12,18-19,21,34-35H,13-17,20H2/t21-/m0/s1
InChIKeyLOBSOMHFYOVXRW-NRFANRHFSA-N
XLogP6.26
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.06
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 71694836
(4R)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 98397070
(4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(5-fluoro-2-methylphenyl)pyrrolidin-2-one
CID 98397090
(4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(4-fluoro-2-methylphenyl)pyrrolidin-2-one
CID 98206029
(4R)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(3-fluorophenyl)pyrrolidin-2-one
CID 97034478
4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
CID 71694858
(4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 97034453
1-[(3R)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 32978569
1-(2-chlorophenyl)-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 84504102
1-(2-chlorophenyl)-4-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 112767128
1-(2-chlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113187381
(3S)-1-[(3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 124703341

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2-chlorophenyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2-chlorophenyl)pyrrolidin-2-one (CID 98397073) is (4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2-chlorophenyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2-chlorophenyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2-chlorophenyl)pyrrolidin-2-one is O=C([C@H]1CC(=O)N(c2ccccc2Cl)C1)N1CCC(c2c[nH]c3ccccc23)(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of (4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2-chlorophenyl)pyrrolidin-2-one?
The InChIKey is LOBSOMHFYOVXRW-NRFANRHFSA-N. The full InChI is InChI=1S/C32H29ClN4O2/c33-26-9-3-6-12-29(26)37-20-21(17-30(37)38)31(39)36-15-13-32(14-16-36,24-18-34-27-10-4-1-7-22(24)27)25-19-35-28-11-5-2-8-23(25)28/h1-12,18-19,21,34-35H,13-17,20H2/t21-/m0/s1.
What are the key properties of (4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2-chlorophenyl)pyrrolidin-2-one?
(4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2-chlorophenyl)pyrrolidin-2-one has a molecular weight of 537.06 g/mol, XLogP of 6.26, 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-chlorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 98397073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).