ethyl (1'R,2'S,3S,3'aS)-2'-benzoyl-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate

C29H24N2O4 — CID 162861000

IUPACethyl (1'R,2'S,3S,3'aS)-2'-benzoyl-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N21
InChIInChI=1S/C29H24N2O4/c1-2-35-27(33)25-24(26(32)19-11-4-3-5-12-19)29(20-13-7-8-14-21(20)30-28(29)34)23-17-16-18-10-6-9-15-22(18)31(23)25/h3-17,23-25H,2H2,1H3,(H,30,34)/t23-,24-,25+,29-/m0/s1
InChIKeyFTHHRACYHPIRDJ-VYUAFQCHSA-N
MW464.52 g/mol
LogP4.22
Rot. Bonds4

About ethyl (1'R,2'S,3S,3'aS)-2'-benzoyl-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate

ethyl (1'R,2'S,3S,3'aS)-2'-benzoyl-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate (PubChem CID 162861000) has the molecular formula C29H24N2O4 and a molecular weight of 464.52 g/mol. Its IUPAC name is ethyl (1'R,2'S,3S,3'aS)-2'-benzoyl-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate.

Molecular Properties

Compound Nameethyl (1'R,2'S,3S,3'aS)-2'-benzoyl-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate
PubChem CID162861000
Molecular FormulaC29H24N2O4
Molecular Weight464.52 g/mol
Exact Mass464.17
IUPAC Nameethyl (1'R,2'S,3S,3'aS)-2'-benzoyl-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N21
InChIInChI=1S/C29H24N2O4/c1-2-35-27(33)25-24(26(32)19-11-4-3-5-12-19)29(20-13-7-8-14-21(20)30-28(29)34)23-17-16-18-10-6-9-15-22(18)31(23)25/h3-17,23-25H,2H2,1H3,(H,30,34)/t23-,24-,25+,29-/m0/s1
InChIKeyFTHHRACYHPIRDJ-VYUAFQCHSA-N
XLogP4.22
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (1'R,2'S,3S,3'aS)-2'-benzoyl-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-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

(1'S,2'R,3S,3'aR)-2'-benzoyl-1'-(2,2-dimethylpropanoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 124825268
(1'R,2'S,3R,3'aS)-1',2'-bis(4-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 100874804
(1'R,2'S,3R)-1'-benzoyl-2'-(3,4-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 127254809
(1'R,2'R,3S,3'aR)-1'-benzoyl-2'-(3-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 6580517
(1'R,2'S,3S,3'aR)-1'-benzoyl-2'-(3-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98450914
(1'R,2'S,3S,3'aS)-1'-benzoyl-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 124823248
(1'R,2'S,3R,3'aS)-1'-benzoyl-2'-(3-fluoro-4-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 100904139
(1'S,2'R,3R,3'aR)-1'-benzoyl-2'-(2-fluorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 93116514
benzhydryl (1'R,2'R,3R,3'aR)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate
CID 98492987
(1'R,2'R,3S,3'aR)-1'-acetyl-2'-(4-bromobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 162970355
benzhydryl (1'R,2'S,3R,3'aS)-2'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate
CID 99664712
benzhydryl (1'S,2'S,3S,3'aR)-2'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate
CID 99660194

Frequently Asked Questions

What is the IUPAC name of ethyl (1'R,2'S,3S,3'aS)-2'-benzoyl-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate?
The IUPAC name of ethyl (1'R,2'S,3S,3'aS)-2'-benzoyl-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate (CID 162861000) is ethyl (1'R,2'S,3S,3'aS)-2'-benzoyl-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate.
What is the SMILES notation for ethyl (1'R,2'S,3S,3'aS)-2'-benzoyl-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate?
The canonical SMILES for ethyl (1'R,2'S,3S,3'aS)-2'-benzoyl-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate is CCOC(=O)[C@H]1[C@@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N21.
What is the InChIKey of ethyl (1'R,2'S,3S,3'aS)-2'-benzoyl-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate?
The InChIKey is FTHHRACYHPIRDJ-VYUAFQCHSA-N. The full InChI is InChI=1S/C29H24N2O4/c1-2-35-27(33)25-24(26(32)19-11-4-3-5-12-19)29(20-13-7-8-14-21(20)30-28(29)34)23-17-16-18-10-6-9-15-22(18)31(23)25/h3-17,23-25H,2H2,1H3,(H,30,34)/t23-,24-,25+,29-/m0/s1.
What are the key properties of ethyl (1'R,2'S,3S,3'aS)-2'-benzoyl-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate?
ethyl (1'R,2'S,3S,3'aS)-2'-benzoyl-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate has a molecular weight of 464.52 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1'R,2'S,3S,3'aS)-2'-benzoyl-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate is sourced from PubChem (CID 162861000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).