(1'S,2'R,3R,3'aS)-7'-chloro-2'-(4-fluorobenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C31H20ClFN2O3S — CID 98326961

About (1'S,2'R,3R,3'aS)-7'-chloro-2'-(4-fluorobenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'S,2'R,3R,3'aS)-7'-chloro-2'-(4-fluorobenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 98326961) has the molecular formula C31H20ClFN2O3S and a molecular weight of 555.03 g/mol. Its IUPAC name is (1'S,2'R,3R,3'aS)-7'-chloro-2'-(4-fluorobenzoyl)-1'-(thiophene-2-carbonyl)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)-7'-chloro-2'-(4-fluorobenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 98326961
• Molecular Formula: C31H20ClFN2O3S
• Molecular Weight: 555.03 g/mol
• Exact Mass: 554.09
• IUPAC Name: (1'S,2'R,3R,3'aS)-7'-chloro-2'-(4-fluorobenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: O=C(c1cccs1)[C@@H]1[C@H](C(=O)c2ccc(F)cc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(Cl)ccc3N12
• InChI: InChI=1S/C31H20ClFN2O3S/c32-19-10-13-23-18(16-19)9-14-25-31(21-4-1-2-5-22(21)34-30(31)38)26(28(36)17-7-11-20(33)12-8-17)27(35(23)25)29(37)24-6-3-15-39-24/h1-16,25-27H,(H,34,38)/t25-,26+,27-,31+/m0/s1
• InChIKey: VSOFPIDYBZBJCZ-OVDFTCDZSA-N
• XLogP: 6.40
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.03
LogP ≤ 5	6.40
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)-7'-chloro-2'-(4-fluorobenzoyl)-1'-(thiophene-2-carbonyl)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)-7'-chloro-2'-(4-fluorobenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 98326961) is (1'S,2'R,3R,3'aS)-7'-chloro-2'-(4-fluorobenzoyl)-1'-(thiophene-2-carbonyl)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)-7'-chloro-2'-(4-fluorobenzoyl)-1'-(thiophene-2-carbonyl)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)-7'-chloro-2'-(4-fluorobenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is O=C(c1cccs1)[C@@H]1[C@H](C(=O)c2ccc(F)cc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(Cl)ccc3N12.

What is the InChIKey of (1'S,2'R,3R,3'aS)-7'-chloro-2'-(4-fluorobenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The InChIKey is VSOFPIDYBZBJCZ-OVDFTCDZSA-N. The full InChI is InChI=1S/C31H20ClFN2O3S/c32-19-10-13-23-18(16-19)9-14-25-31(21-4-1-2-5-22(21)34-30(31)38)26(28(36)17-7-11-20(33)12-8-17)27(35(23)25)29(37)24-6-3-15-39-24/h1-16,25-27H,(H,34,38)/t25-,26+,27-,31+/m0/s1.

What are the key properties of (1'S,2'R,3R,3'aS)-7'-chloro-2'-(4-fluorobenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

(1'S,2'R,3R,3'aS)-7'-chloro-2'-(4-fluorobenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 555.03 g/mol, XLogP of 6.40, 4 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)-7'-chloro-2'-(4-fluorobenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 98326961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).