1'-(4-chlorobenzoyl)-2'-(3-methoxybenzoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C35H27ClN2O4 — CID 4977496

About 1'-(4-chlorobenzoyl)-2'-(3-methoxybenzoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

1'-(4-chlorobenzoyl)-2'-(3-methoxybenzoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 4977496) has the molecular formula C35H27ClN2O4 and a molecular weight of 575.06 g/mol. Its IUPAC name is 1'-(4-chlorobenzoyl)-2'-(3-methoxybenzoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

• Compound Name: 1'-(4-chlorobenzoyl)-2'-(3-methoxybenzoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 4977496
• Molecular Formula: C35H27ClN2O4
• Molecular Weight: 575.06 g/mol
• Exact Mass: 574.17
• IUPAC Name: 1'-(4-chlorobenzoyl)-2'-(3-methoxybenzoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: COc1cccc(C(=O)C2C(C(=O)c3ccc(Cl)cc3)N3c4ccc(C)cc4C=CC3C23C(=O)Nc2ccccc23)c1
• InChI: InChI=1S/C35H27ClN2O4/c1-20-10-16-28-22(18-20)13-17-29-35(26-8-3-4-9-27(26)37-34(35)41)30(32(39)23-6-5-7-25(19-23)42-2)31(38(28)29)33(40)21-11-14-24(36)15-12-21/h3-19,29-31H,1-2H3,(H,37,41)
• InChIKey: XQSAVCYULSLBQV-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.06
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1'-(4-chlorobenzoyl)-2'-(3-methoxybenzoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The IUPAC name of 1'-(4-chlorobenzoyl)-2'-(3-methoxybenzoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 4977496) is 1'-(4-chlorobenzoyl)-2'-(3-methoxybenzoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

What is the SMILES notation for 1'-(4-chlorobenzoyl)-2'-(3-methoxybenzoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The canonical SMILES for 1'-(4-chlorobenzoyl)-2'-(3-methoxybenzoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is COc1cccc(C(=O)C2C(C(=O)c3ccc(Cl)cc3)N3c4ccc(C)cc4C=CC3C23C(=O)Nc2ccccc23)c1.

What is the InChIKey of 1'-(4-chlorobenzoyl)-2'-(3-methoxybenzoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The InChIKey is XQSAVCYULSLBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27ClN2O4/c1-20-10-16-28-22(18-20)13-17-29-35(26-8-3-4-9-27(26)37-34(35)41)30(32(39)23-6-5-7-25(19-23)42-2)31(38(28)29)33(40)21-11-14-24(36)15-12-21/h3-19,29-31H,1-2H3,(H,37,41).

What are the key properties of 1'-(4-chlorobenzoyl)-2'-(3-methoxybenzoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

1'-(4-chlorobenzoyl)-2'-(3-methoxybenzoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 575.06 g/mol, XLogP of 6.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(4-chlorobenzoyl)-2'-(3-methoxybenzoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 4977496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).