(1'S,2'R,3R,3'aS)-2'-(4-chlorobenzoyl)-1'-(3-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C34H25ClN2O4 — CID 100866700

About (1'S,2'R,3R,3'aS)-2'-(4-chlorobenzoyl)-1'-(3-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'S,2'R,3R,3'aS)-2'-(4-chlorobenzoyl)-1'-(3-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 100866700) has the molecular formula C34H25ClN2O4 and a molecular weight of 561.04 g/mol. Its IUPAC name is (1'S,2'R,3R,3'aS)-2'-(4-chlorobenzoyl)-1'-(3-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

• Compound Name: (1'S,2'R,3R,3'aS)-2'-(4-chlorobenzoyl)-1'-(3-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 100866700
• Molecular Formula: C34H25ClN2O4
• Molecular Weight: 561.04 g/mol
• Exact Mass: 560.15
• IUPAC Name: (1'S,2'R,3R,3'aS)-2'-(4-chlorobenzoyl)-1'-(3-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[C@]3(C(=O)Nc4ccccc43)[C@@H]3C=Cc4ccccc4N23)c1
• InChI: InChI=1S/C34H25ClN2O4/c1-41-24-9-6-8-22(19-24)32(39)30-29(31(38)21-13-16-23(35)17-14-21)34(25-10-3-4-11-26(25)36-33(34)40)28-18-15-20-7-2-5-12-27(20)37(28)30/h2-19,28-30H,1H3,(H,36,40)/t28-,29+,30-,34+/m0/s1
• InChIKey: UMYHJLHFVKMTCB-CTMYTVLESA-N
• XLogP: 6.20
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.04
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (1'S,2'R,3R,3'aS)-2'-(4-chlorobenzoyl)-1'-(3-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 100866700) is (1'S,2'R,3R,3'aS)-2'-(4-chlorobenzoyl)-1'-(3-methoxybenzoyl)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'R,3R,3'aS)-2'-(4-chlorobenzoyl)-1'-(3-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The canonical SMILES for (1'S,2'R,3R,3'aS)-2'-(4-chlorobenzoyl)-1'-(3-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[C@]3(C(=O)Nc4ccccc43)[C@@H]3C=Cc4ccccc4N23)c1.

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

The InChIKey is UMYHJLHFVKMTCB-CTMYTVLESA-N. The full InChI is InChI=1S/C34H25ClN2O4/c1-41-24-9-6-8-22(19-24)32(39)30-29(31(38)21-13-16-23(35)17-14-21)34(25-10-3-4-11-26(25)36-33(34)40)28-18-15-20-7-2-5-12-27(20)37(28)30/h2-19,28-30H,1H3,(H,36,40)/t28-,29+,30-,34+/m0/s1.

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

(1'S,2'R,3R,3'aS)-2'-(4-chlorobenzoyl)-1'-(3-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 561.04 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2'R,3R,3'aS)-2'-(4-chlorobenzoyl)-1'-(3-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 100866700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).