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

C33H31FN4O2 — CID 98206029

IUPAC(4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(4-fluoro-2-methylphenyl)pyrrolidin-2-one
SMILESCc1cc(F)ccc1N1C[C@@H](C(=O)N2CCC(c3c[nH]c4ccccc34)(c3c[nH]c4ccccc34)CC2)CC1=O
InChIInChI=1S/C33H31FN4O2/c1-21-16-23(34)10-11-30(21)38-20-22(17-31(38)39)32(40)37-14-12-33(13-15-37,26-18-35-28-8-4-2-6-24(26)28)27-19-36-29-9-5-3-7-25(27)29/h2-11,16,18-19,22,35-36H,12-15,17,20H2,1H3/t22-/m0/s1
InChIKeyDQIAEHRFKQRITA-QFIPXVFZSA-N
MW534.64 g/mol
LogP6.06
Rot. Bonds4

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

(4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(4-fluoro-2-methylphenyl)pyrrolidin-2-one (PubChem CID 98206029) has the molecular formula C33H31FN4O2 and a molecular weight of 534.64 g/mol. Its IUPAC name is (4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(4-fluoro-2-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(4-fluoro-2-methylphenyl)pyrrolidin-2-one
PubChem CID98206029
Molecular FormulaC33H31FN4O2
Molecular Weight534.64 g/mol
Exact Mass534.24
IUPAC Name(4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(4-fluoro-2-methylphenyl)pyrrolidin-2-one
SMILESCc1cc(F)ccc1N1C[C@@H](C(=O)N2CCC(c3c[nH]c4ccccc34)(c3c[nH]c4ccccc34)CC2)CC1=O
InChIInChI=1S/C33H31FN4O2/c1-21-16-23(34)10-11-30(21)38-20-22(17-31(38)39)32(40)37-14-12-33(13-15-37,26-18-35-28-8-4-2-6-24(26)28)27-19-36-29-9-5-3-7-25(27)29/h2-11,16,18-19,22,35-36H,12-15,17,20H2,1H3/t22-/m0/s1
InChIKeyDQIAEHRFKQRITA-QFIPXVFZSA-N
XLogP6.06
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.64
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(4-fluoro-2-methylphenyl)pyrrolidin-2-one with MolForge

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Related Compounds

(4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(5-fluoro-2-methylphenyl)pyrrolidin-2-one
CID 98397090
(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-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-(2-chlorophenyl)pyrrolidin-2-one
CID 98397073
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-(2-methylphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 17080667
(4R)-1-(4-fluorophenyl)-4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]pyrrolidin-2-one
CID 97034511
1-(2-methylphenyl)-4-(piperazine-1-carbonyl)pyrrolidin-2-one;hydrate;hydrochloride
CID 21128885
1-(2,4-difluorophenyl)-4-[4-(methylamino)piperidine-1-carbonyl]pyrrolidin-2-one
CID 119561630
1-(4-chloro-2-methylphenyl)-4-(4-phenylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 113187702

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(4-fluoro-2-methylphenyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(4-fluoro-2-methylphenyl)pyrrolidin-2-one (CID 98206029) is (4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(4-fluoro-2-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(4-fluoro-2-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(4-fluoro-2-methylphenyl)pyrrolidin-2-one is Cc1cc(F)ccc1N1C[C@@H](C(=O)N2CCC(c3c[nH]c4ccccc34)(c3c[nH]c4ccccc34)CC2)CC1=O.
What is the InChIKey of (4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(4-fluoro-2-methylphenyl)pyrrolidin-2-one?
The InChIKey is DQIAEHRFKQRITA-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H31FN4O2/c1-21-16-23(34)10-11-30(21)38-20-22(17-31(38)39)32(40)37-14-12-33(13-15-37,26-18-35-28-8-4-2-6-24(26)28)27-19-36-29-9-5-3-7-25(27)29/h2-11,16,18-19,22,35-36H,12-15,17,20H2,1H3/t22-/m0/s1.
What are the key properties of (4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(4-fluoro-2-methylphenyl)pyrrolidin-2-one?
(4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(4-fluoro-2-methylphenyl)pyrrolidin-2-one has a molecular weight of 534.64 g/mol, XLogP of 6.06, 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-(4-fluoro-2-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 98206029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).