(1'S,2'S,3R,3'aS)-2'-(2-chlorobenzoyl)-1'-(2,2-dimethylpropanoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C32H29ClN2O3 — CID 100880336

About (1'S,2'S,3R,3'aS)-2'-(2-chlorobenzoyl)-1'-(2,2-dimethylpropanoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'S,2'S,3R,3'aS)-2'-(2-chlorobenzoyl)-1'-(2,2-dimethylpropanoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 100880336) has the molecular formula C32H29ClN2O3 and a molecular weight of 525.05 g/mol. Its IUPAC name is (1'S,2'S,3R,3'aS)-2'-(2-chlorobenzoyl)-1'-(2,2-dimethylpropanoyl)-7'-methylspiro[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)-2'-(2-chlorobenzoyl)-1'-(2,2-dimethylpropanoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 100880336
• Molecular Formula: C32H29ClN2O3
• Molecular Weight: 525.05 g/mol
• Exact Mass: 524.19
• IUPAC Name: (1'S,2'S,3R,3'aS)-2'-(2-chlorobenzoyl)-1'-(2,2-dimethylpropanoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: Cc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(=O)C(C)(C)C)[C@@H](C(=O)c2ccccc2Cl)[C@]12C(=O)Nc1ccccc12
• InChI: InChI=1S/C32H29ClN2O3/c1-18-13-15-24-19(17-18)14-16-25-32(21-10-6-8-12-23(21)34-30(32)38)26(27(35(24)25)29(37)31(2,3)4)28(36)20-9-5-7-11-22(20)33/h5-17,25-27H,1-4H3,(H,34,38)/t25-,26-,27-,32+/m0/s1
• InChIKey: RPAOVPSORWAUDF-GZNUUUAQSA-N
• XLogP: 6.24
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.05
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1'S,2'S,3R,3'aS)-2'-(2-chlorobenzoyl)-1'-(2,2-dimethylpropanoyl)-7'-methylspiro[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)-2'-(2-chlorobenzoyl)-1'-(2,2-dimethylpropanoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 100880336) is (1'S,2'S,3R,3'aS)-2'-(2-chlorobenzoyl)-1'-(2,2-dimethylpropanoyl)-7'-methylspiro[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)-2'-(2-chlorobenzoyl)-1'-(2,2-dimethylpropanoyl)-7'-methylspiro[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)-2'-(2-chlorobenzoyl)-1'-(2,2-dimethylpropanoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is Cc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(=O)C(C)(C)C)[C@@H](C(=O)c2ccccc2Cl)[C@]12C(=O)Nc1ccccc12.

What is the InChIKey of (1'S,2'S,3R,3'aS)-2'-(2-chlorobenzoyl)-1'-(2,2-dimethylpropanoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The InChIKey is RPAOVPSORWAUDF-GZNUUUAQSA-N. The full InChI is InChI=1S/C32H29ClN2O3/c1-18-13-15-24-19(17-18)14-16-25-32(21-10-6-8-12-23(21)34-30(32)38)26(27(35(24)25)29(37)31(2,3)4)28(36)20-9-5-7-11-22(20)33/h5-17,25-27H,1-4H3,(H,34,38)/t25-,26-,27-,32+/m0/s1.

What are the key properties of (1'S,2'S,3R,3'aS)-2'-(2-chlorobenzoyl)-1'-(2,2-dimethylpropanoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

(1'S,2'S,3R,3'aS)-2'-(2-chlorobenzoyl)-1'-(2,2-dimethylpropanoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 525.05 g/mol, XLogP of 6.24, 3 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)-2'-(2-chlorobenzoyl)-1'-(2,2-dimethylpropanoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 100880336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).