(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

C35H28N2O5 — CID 100874804

IUPAC(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
SMILESCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)cc3)N3c4ccccc4C=C[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C35H28N2O5/c1-41-24-16-11-22(12-17-24)32(38)30-31(33(39)23-13-18-25(42-2)19-14-23)37-28-10-6-3-7-21(28)15-20-29(37)35(30)26-8-4-5-9-27(26)36-34(35)40/h3-20,29-31H,1-2H3,(H,36,40)/t29-,30-,31+,35+/m0/s1
InChIKeyVYVVVCHSIGQPSQ-KVOHOPFUSA-N
MW556.62 g/mol
LogP5.56
Rot. Bonds6

About (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

(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 (PubChem CID 100874804) has the molecular formula C35H28N2O5 and a molecular weight of 556.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID100874804
Molecular FormulaC35H28N2O5
Molecular Weight556.62 g/mol
Exact Mass556.20
IUPAC Name(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
SMILESCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)cc3)N3c4ccccc4C=C[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C35H28N2O5/c1-41-24-16-11-22(12-17-24)32(38)30-31(33(39)23-13-18-25(42-2)19-14-23)37-28-10-6-3-7-21(28)15-20-29(37)35(30)26-8-4-5-9-27(26)36-34(35)40/h3-20,29-31H,1-2H3,(H,36,40)/t29-,30-,31+,35+/m0/s1
InChIKeyVYVVVCHSIGQPSQ-KVOHOPFUSA-N
XLogP5.56
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.62
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 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'R,2'S,3R,3'aR)-2'-(4-bromobenzoyl)-1'-(4-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98451464
2'-(4-methoxybenzoyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 4871585
(1'R,2'S,3S,3'aR)-1'-(2-fluorobenzoyl)-2'-(4-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98451799
(1'R,2'S,3S,3'aS)-1'-(2-fluorobenzoyl)-2'-(4-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 124774064
(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'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'S,2'R,3S,3'aR)-1',2'-bis(3,4-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98457007
2'-(4-methoxybenzoyl)-1'-(3-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 3951131
(1'S,2'S,3S,3'aR)-1'-benzoyl-2'-(4-methoxybenzoyl)-8'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 163078005
(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'S,2'R,3R,3'aR)-2'-(4-chlorobenzoyl)-1'-(3-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98326608
(1'S,2'R,3S,3'aR)-2'-(4-chlorobenzoyl)-1'-(3-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 124775025

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)cc3)N3c4ccccc4C=C[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1.
What is the InChIKey of (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?
The InChIKey is VYVVVCHSIGQPSQ-KVOHOPFUSA-N. The full InChI is InChI=1S/C35H28N2O5/c1-41-24-16-11-22(12-17-24)32(38)30-31(33(39)23-13-18-25(42-2)19-14-23)37-28-10-6-3-7-21(28)15-20-29(37)35(30)26-8-4-5-9-27(26)36-34(35)40/h3-20,29-31H,1-2H3,(H,36,40)/t29-,30-,31+,35+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 556.62 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 100874804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).