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

C33H32N4O3 — CID 98397070

IUPAC(4R)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1ccccc1N1C[C@H](C(=O)N2CCC(c3c[nH]c4ccccc34)(c3c[nH]c4ccccc34)CC2)CC1=O
InChIInChI=1S/C33H32N4O3/c1-40-30-13-7-6-12-29(30)37-21-22(18-31(37)38)32(39)36-16-14-33(15-17-36,25-19-34-27-10-4-2-8-23(25)27)26-20-35-28-11-5-3-9-24(26)28/h2-13,19-20,22,34-35H,14-18,21H2,1H3/t22-/m1/s1
InChIKeyVMODKIIHVATNBD-JOCHJYFZSA-N
MW532.64 g/mol
LogP5.62
Rot. Bonds5

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

(4R)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2-methoxyphenyl)pyrrolidin-2-one (PubChem CID 98397070) has the molecular formula C33H32N4O3 and a molecular weight of 532.64 g/mol. Its IUPAC name is (4R)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2-methoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2-methoxyphenyl)pyrrolidin-2-one
PubChem CID98397070
Molecular FormulaC33H32N4O3
Molecular Weight532.64 g/mol
Exact Mass532.25
IUPAC Name(4R)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1ccccc1N1C[C@H](C(=O)N2CCC(c3c[nH]c4ccccc34)(c3c[nH]c4ccccc34)CC2)CC1=O
InChIInChI=1S/C33H32N4O3/c1-40-30-13-7-6-12-29(30)37-21-22(18-31(37)38)32(39)36-16-14-33(15-17-36,25-19-34-27-10-4-2-8-23(25)27)26-20-35-28-11-5-3-9-24(26)28/h2-13,19-20,22,34-35H,14-18,21H2,1H3/t22-/m1/s1
InChIKeyVMODKIIHVATNBD-JOCHJYFZSA-N
XLogP5.62
TPSA81.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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
(4S)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2-chlorophenyl)pyrrolidin-2-one
CID 98397073
(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
4-(4-benzoylpiperazine-1-carbonyl)-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 24624490
1-(2-methoxyphenyl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 18886001
4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 55345738
(4R)-1-(2-methoxyphenyl)-4-(4-phenylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 8713514
1-(2-methoxyphenyl)-4-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 55340090
1-(2-methoxyphenyl)-4-(4-propylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 112790414

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2-methoxyphenyl)pyrrolidin-2-one?
The IUPAC name of (4R)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2-methoxyphenyl)pyrrolidin-2-one (CID 98397070) is (4R)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2-methoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2-methoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2-methoxyphenyl)pyrrolidin-2-one is COc1ccccc1N1C[C@H](C(=O)N2CCC(c3c[nH]c4ccccc34)(c3c[nH]c4ccccc34)CC2)CC1=O.
What is the InChIKey of (4R)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2-methoxyphenyl)pyrrolidin-2-one?
The InChIKey is VMODKIIHVATNBD-JOCHJYFZSA-N. The full InChI is InChI=1S/C33H32N4O3/c1-40-30-13-7-6-12-29(30)37-21-22(18-31(37)38)32(39)36-16-14-33(15-17-36,25-19-34-27-10-4-2-8-23(25)27)26-20-35-28-11-5-3-9-24(26)28/h2-13,19-20,22,34-35H,14-18,21H2,1H3/t22-/m1/s1.
What are the key properties of (4R)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2-methoxyphenyl)pyrrolidin-2-one?
(4R)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2-methoxyphenyl)pyrrolidin-2-one has a molecular weight of 532.64 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2-methoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 98397070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).