(3S)-1-(2,4-dimethoxyphenyl)-3-[(4R)-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrrolidine-2,5-dione

C29H27N3O4 — CID 99993078

IUPAC(3S)-1-(2,4-dimethoxyphenyl)-3-[(4R)-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)C[C@H](N3Cc4[nH]c5ccccc5c4[C@@H](c4ccccc4)C3)C2=O)c(OC)c1
InChIInChI=1S/C29H27N3O4/c1-35-19-12-13-24(26(14-19)36-2)32-27(33)15-25(29(32)34)31-16-21(18-8-4-3-5-9-18)28-20-10-6-7-11-22(20)30-23(28)17-31/h3-14,21,25,30H,15-17H2,1-2H3/t21-,25+/m1/s1
InChIKeyWKCUQDHTZAZWQM-BWKNWUBXSA-N
MW481.55 g/mol
LogP4.46
Rot. Bonds5

About (3S)-1-(2,4-dimethoxyphenyl)-3-[(4R)-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrrolidine-2,5-dione

(3S)-1-(2,4-dimethoxyphenyl)-3-[(4R)-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrrolidine-2,5-dione (PubChem CID 99993078) has the molecular formula C29H27N3O4 and a molecular weight of 481.55 g/mol. Its IUPAC name is (3S)-1-(2,4-dimethoxyphenyl)-3-[(4R)-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(2,4-dimethoxyphenyl)-3-[(4R)-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrrolidine-2,5-dione
PubChem CID99993078
Molecular FormulaC29H27N3O4
Molecular Weight481.55 g/mol
Exact Mass481.20
IUPAC Name(3S)-1-(2,4-dimethoxyphenyl)-3-[(4R)-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)C[C@H](N3Cc4[nH]c5ccccc5c4[C@@H](c4ccccc4)C3)C2=O)c(OC)c1
InChIInChI=1S/C29H27N3O4/c1-35-19-12-13-24(26(14-19)36-2)32-27(33)15-25(29(32)34)31-16-21(18-8-4-3-5-9-18)28-20-10-6-7-11-22(20)30-23(28)17-31/h3-14,21,25,30H,15-17H2,1-2H3/t21-,25+/m1/s1
InChIKeyWKCUQDHTZAZWQM-BWKNWUBXSA-N
XLogP4.46
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-(2,4-dimethoxyphenyl)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 51722573
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4R)-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrrolidine-2,5-dione
CID 93489963
(3S)-1-(2-methoxyphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 98300235
1-(2,5-dimethoxyphenyl)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 43865624
(3S)-1-(2,4-dimethoxyphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 93235137
(3R)-1-(2,4-dimethoxyphenyl)-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 30671192
(3R)-1-(2,4-dimethoxyphenyl)-3-(2-fluoroanilino)pyrrolidine-2,5-dione
CID 98188163
(3R)-1-(4-methoxyphenyl)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 51722552
ethyl (3S)-1-[(3S)-1-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 124833219
1-(2,5-dimethoxyphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 3729955
2-[(3R)-1-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 2242141
13-(2-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 3704256

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,4-dimethoxyphenyl)-3-[(4R)-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(2,4-dimethoxyphenyl)-3-[(4R)-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrrolidine-2,5-dione (CID 99993078) is (3S)-1-(2,4-dimethoxyphenyl)-3-[(4R)-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(2,4-dimethoxyphenyl)-3-[(4R)-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(2,4-dimethoxyphenyl)-3-[(4R)-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrrolidine-2,5-dione is COc1ccc(N2C(=O)C[C@H](N3Cc4[nH]c5ccccc5c4[C@@H](c4ccccc4)C3)C2=O)c(OC)c1.
What is the InChIKey of (3S)-1-(2,4-dimethoxyphenyl)-3-[(4R)-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrrolidine-2,5-dione?
The InChIKey is WKCUQDHTZAZWQM-BWKNWUBXSA-N. The full InChI is InChI=1S/C29H27N3O4/c1-35-19-12-13-24(26(14-19)36-2)32-27(33)15-25(29(32)34)31-16-21(18-8-4-3-5-9-18)28-20-10-6-7-11-22(20)30-23(28)17-31/h3-14,21,25,30H,15-17H2,1-2H3/t21-,25+/m1/s1.
What are the key properties of (3S)-1-(2,4-dimethoxyphenyl)-3-[(4R)-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrrolidine-2,5-dione?
(3S)-1-(2,4-dimethoxyphenyl)-3-[(4R)-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrrolidine-2,5-dione has a molecular weight of 481.55 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,4-dimethoxyphenyl)-3-[(4R)-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 99993078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).