methyl (2S,3S,4S)-4-anilino-1'-benzyl-5'-methyl-2'-oxospiro[3,4-dihydro-1H-quinoline-2,3'-indole]-3-carboxylate

C32H29N3O3 — CID 102359524

IUPACmethyl (2S,3S,4S)-4-anilino-1'-benzyl-5'-methyl-2'-oxospiro[3,4-dihydro-1H-quinoline-2,3'-indole]-3-carboxylate
SMILESCOC(=O)[C@H]1[C@H](Nc2ccccc2)c2ccccc2N[C@@]12C(=O)N(Cc1ccccc1)c1ccc(C)cc12
InChIInChI=1S/C32H29N3O3/c1-21-17-18-27-25(19-21)32(31(37)35(27)20-22-11-5-3-6-12-22)28(30(36)38-2)29(33-23-13-7-4-8-14-23)24-15-9-10-16-26(24)34-32/h3-19,28-29,33-34H,20H2,1-2H3/t28-,29-,32-/m1/s1
InChIKeyVGUDSFIEGANZNA-MZMMNKLXSA-N
MW503.60 g/mol
LogP5.81
Rot. Bonds5

About methyl (2S,3S,4S)-4-anilino-1'-benzyl-5'-methyl-2'-oxospiro[3,4-dihydro-1H-quinoline-2,3'-indole]-3-carboxylate

methyl (2S,3S,4S)-4-anilino-1'-benzyl-5'-methyl-2'-oxospiro[3,4-dihydro-1H-quinoline-2,3'-indole]-3-carboxylate (PubChem CID 102359524) has the molecular formula C32H29N3O3 and a molecular weight of 503.60 g/mol. Its IUPAC name is methyl (2S,3S,4S)-4-anilino-1'-benzyl-5'-methyl-2'-oxospiro[3,4-dihydro-1H-quinoline-2,3'-indole]-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S)-4-anilino-1'-benzyl-5'-methyl-2'-oxospiro[3,4-dihydro-1H-quinoline-2,3'-indole]-3-carboxylate
PubChem CID102359524
Molecular FormulaC32H29N3O3
Molecular Weight503.60 g/mol
Exact Mass503.22
IUPAC Namemethyl (2S,3S,4S)-4-anilino-1'-benzyl-5'-methyl-2'-oxospiro[3,4-dihydro-1H-quinoline-2,3'-indole]-3-carboxylate
SMILESCOC(=O)[C@H]1[C@H](Nc2ccccc2)c2ccccc2N[C@@]12C(=O)N(Cc1ccccc1)c1ccc(C)cc12
InChIInChI=1S/C32H29N3O3/c1-21-17-18-27-25(19-21)32(31(37)35(27)20-22-11-5-3-6-12-22)28(30(36)38-2)29(33-23-13-7-4-8-14-23)24-15-9-10-16-26(24)34-32/h3-19,28-29,33-34H,20H2,1-2H3/t28-,29-,32-/m1/s1
InChIKeyVGUDSFIEGANZNA-MZMMNKLXSA-N
XLogP5.81
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S,3S,4S)-4-anilino-1'-benzyl-5'-methyl-2'-oxospiro[3,4-dihydro-1H-quinoline-2,3'-indole]-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3S,3'S,4'S)-6'-methoxy-4'-(4-methoxyanilino)-5-methyl-2-oxospiro[1H-indole-3,2'-3,4-dihydro-1H-quinoline]-3'-carboxylate
CID 102359520
1-benzyl-3-hydroxy-5-methyl-3-(2-methylprop-2-enyl)indol-2-one
CID 162398531
tert-butyl N-[(3R)-1-benzyl-3-cyano-5-methyl-2-oxoindol-3-yl]carbamate
CID 71658099
1-benzyl-3-hydroxy-5-methyl-3-[(E)-1-phenylprop-1-enyl]indol-2-one
CID 132571208
CID 132544016
CID 132544016
1'-benzyl-5',7-dimethylspiro[3,4-dihydro-2H-cyclopenta[b]quinoline-9,3'-indole]-1,2'-dione
CID 102235008
(2R)-2-(benzhydrylamino)-2-[1-benzyl-5-methyl-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]butanoic acid
CID 174933916
2-(1-benzyl-3,5-dimethyl-2-oxoindol-3-yl)acetonitrile
CID 102395058
methyl 1',6-dimethyl-2'-oxospiro[1,3-dihydroindole-2,3'-indole]-3-carboxylate
CID 102101962
methyl 1'-methyl-2'-oxospiro[1,3-dihydroindole-2,3'-indole]-3-carboxylate
CID 102101964
1-benzyl-3-hydroxy-5-methyl-3-(2H-tetrazol-5-ylmethyl)indol-2-one
CID 127035746
(2R)-1'-benzyl-5'-methylspiro[3H-pyran-2,3'-indole]-2',6-dione
CID 122213350

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S)-4-anilino-1'-benzyl-5'-methyl-2'-oxospiro[3,4-dihydro-1H-quinoline-2,3'-indole]-3-carboxylate?
The IUPAC name of methyl (2S,3S,4S)-4-anilino-1'-benzyl-5'-methyl-2'-oxospiro[3,4-dihydro-1H-quinoline-2,3'-indole]-3-carboxylate (CID 102359524) is methyl (2S,3S,4S)-4-anilino-1'-benzyl-5'-methyl-2'-oxospiro[3,4-dihydro-1H-quinoline-2,3'-indole]-3-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S)-4-anilino-1'-benzyl-5'-methyl-2'-oxospiro[3,4-dihydro-1H-quinoline-2,3'-indole]-3-carboxylate?
The canonical SMILES for methyl (2S,3S,4S)-4-anilino-1'-benzyl-5'-methyl-2'-oxospiro[3,4-dihydro-1H-quinoline-2,3'-indole]-3-carboxylate is COC(=O)[C@H]1[C@H](Nc2ccccc2)c2ccccc2N[C@@]12C(=O)N(Cc1ccccc1)c1ccc(C)cc12.
What is the InChIKey of methyl (2S,3S,4S)-4-anilino-1'-benzyl-5'-methyl-2'-oxospiro[3,4-dihydro-1H-quinoline-2,3'-indole]-3-carboxylate?
The InChIKey is VGUDSFIEGANZNA-MZMMNKLXSA-N. The full InChI is InChI=1S/C32H29N3O3/c1-21-17-18-27-25(19-21)32(31(37)35(27)20-22-11-5-3-6-12-22)28(30(36)38-2)29(33-23-13-7-4-8-14-23)24-15-9-10-16-26(24)34-32/h3-19,28-29,33-34H,20H2,1-2H3/t28-,29-,32-/m1/s1.
What are the key properties of methyl (2S,3S,4S)-4-anilino-1'-benzyl-5'-methyl-2'-oxospiro[3,4-dihydro-1H-quinoline-2,3'-indole]-3-carboxylate?
methyl (2S,3S,4S)-4-anilino-1'-benzyl-5'-methyl-2'-oxospiro[3,4-dihydro-1H-quinoline-2,3'-indole]-3-carboxylate has a molecular weight of 503.60 g/mol, XLogP of 5.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S)-4-anilino-1'-benzyl-5'-methyl-2'-oxospiro[3,4-dihydro-1H-quinoline-2,3'-indole]-3-carboxylate is sourced from PubChem (CID 102359524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).