(1'S,2'S,3R,3'aS)-7'-chloro-1'-(2,2-dimethylpropanoyl)-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C36H37ClN2O3 — CID 100875832

IUPAC(1'S,2'S,3R,3'aS)-7'-chloro-1'-(2,2-dimethylpropanoyl)-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
SMILESCC1=C[C@@H]2N(c3ccc(Cl)cc31)[C@H](C(=O)C(C)(C)C)[C@@H](C(=O)c1ccc(CC(C)C)cc1)[C@]21C(=O)Nc2ccccc21
InChIInChI=1S/C36H37ClN2O3/c1-20(2)17-22-11-13-23(14-12-22)32(40)30-31(33(41)35(4,5)6)39-28-16-15-24(37)19-25(28)21(3)18-29(39)36(30)26-9-7-8-10-27(26)38-34(36)42/h7-16,18-20,29-31H,17H2,1-6H3,(H,38,42)/t29-,30-,31-,36+/m0/s1
InChIKeyKXURFAPLYHJJQG-NRPAOZQWSA-N
MW581.16 g/mol
LogP7.52
Rot. Bonds5

About (1'S,2'S,3R,3'aS)-7'-chloro-1'-(2,2-dimethylpropanoyl)-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'S,2'S,3R,3'aS)-7'-chloro-1'-(2,2-dimethylpropanoyl)-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 100875832) has the molecular formula C36H37ClN2O3 and a molecular weight of 581.16 g/mol. Its IUPAC name is (1'S,2'S,3R,3'aS)-7'-chloro-1'-(2,2-dimethylpropanoyl)-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

Compound Name(1'S,2'S,3R,3'aS)-7'-chloro-1'-(2,2-dimethylpropanoyl)-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
PubChem CID100875832
Molecular FormulaC36H37ClN2O3
Molecular Weight581.16 g/mol
Exact Mass580.25
IUPAC Name(1'S,2'S,3R,3'aS)-7'-chloro-1'-(2,2-dimethylpropanoyl)-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
SMILESCC1=C[C@@H]2N(c3ccc(Cl)cc31)[C@H](C(=O)C(C)(C)C)[C@@H](C(=O)c1ccc(CC(C)C)cc1)[C@]21C(=O)Nc2ccccc21
InChIInChI=1S/C36H37ClN2O3/c1-20(2)17-22-11-13-23(14-12-22)32(40)30-31(33(41)35(4,5)6)39-28-16-15-24(37)19-25(28)21(3)18-29(39)36(30)26-9-7-8-10-27(26)38-34(36)42/h7-16,18-20,29-31H,17H2,1-6H3,(H,38,42)/t29-,30-,31-,36+/m0/s1
InChIKeyKXURFAPLYHJJQG-NRPAOZQWSA-N
XLogP7.52
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.16
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1'S,2'S,3R,3'aS)-7'-chloro-1'-(2,2-dimethylpropanoyl)-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one with MolForge

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Related Compounds

1'-benzoyl-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 3264366
(1'R,2'S,3R,3'aS)-1'-benzoyl-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 6576519
(1'S,2'R,3R,3'aS)-2'-benzoyl-1'-(2,2-dimethylpropanoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 40906607
(1'S,2'R,3S,3'aR)-1'-(2,2-dimethylpropanoyl)-5'-methyl-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98379266
(1'R,2'S,3R,3'aR)-2'-benzoyl-1'-(2,2-dimethylpropanoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 40937830
(1'R,2'S,3S,3'aS)-1'-(2,2-dimethylpropanoyl)-2'-(4-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 124825066
1'-(4-methoxybenzoyl)-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 3295987
(1'S,2'R,3R,3'aS)-1'-acetyl-2'-(4-chlorobenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 40907657
(1'S,2'S,3R,3'aS)-2'-(4-bromobenzoyl)-1'-(2,2-dimethylpropanoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 124769951
(1'R,2'S,3R,3'aR)-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98288726
5'-methyl-2'-[4-(2-methylpropyl)benzoyl]-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 4921530
(1'S,2'R,3S,3'aS)-1'-(3-methoxybenzoyl)-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 124774989

Frequently Asked Questions

What is the IUPAC name of (1'S,2'S,3R,3'aS)-7'-chloro-1'-(2,2-dimethylpropanoyl)-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
The IUPAC name of (1'S,2'S,3R,3'aS)-7'-chloro-1'-(2,2-dimethylpropanoyl)-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 100875832) is (1'S,2'S,3R,3'aS)-7'-chloro-1'-(2,2-dimethylpropanoyl)-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.
What is the SMILES notation for (1'S,2'S,3R,3'aS)-7'-chloro-1'-(2,2-dimethylpropanoyl)-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
The canonical SMILES for (1'S,2'S,3R,3'aS)-7'-chloro-1'-(2,2-dimethylpropanoyl)-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is CC1=C[C@@H]2N(c3ccc(Cl)cc31)[C@H](C(=O)C(C)(C)C)[C@@H](C(=O)c1ccc(CC(C)C)cc1)[C@]21C(=O)Nc2ccccc21.
What is the InChIKey of (1'S,2'S,3R,3'aS)-7'-chloro-1'-(2,2-dimethylpropanoyl)-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
The InChIKey is KXURFAPLYHJJQG-NRPAOZQWSA-N. The full InChI is InChI=1S/C36H37ClN2O3/c1-20(2)17-22-11-13-23(14-12-22)32(40)30-31(33(41)35(4,5)6)39-28-16-15-24(37)19-25(28)21(3)18-29(39)36(30)26-9-7-8-10-27(26)38-34(36)42/h7-16,18-20,29-31H,17H2,1-6H3,(H,38,42)/t29-,30-,31-,36+/m0/s1.
What are the key properties of (1'S,2'S,3R,3'aS)-7'-chloro-1'-(2,2-dimethylpropanoyl)-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
(1'S,2'S,3R,3'aS)-7'-chloro-1'-(2,2-dimethylpropanoyl)-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 581.16 g/mol, XLogP of 7.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'S,3R,3'aS)-7'-chloro-1'-(2,2-dimethylpropanoyl)-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 100875832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).