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

C31H20Cl2N2O3S — CID 98381299

About (1'S,2'R,3R,3'aS)-7'-chloro-2'-(4-chlorobenzoyl)-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-chlorobenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 98381299) has the molecular formula C31H20Cl2N2O3S and a molecular weight of 571.49 g/mol. Its IUPAC name is (1'S,2'R,3R,3'aS)-7'-chloro-2'-(4-chlorobenzoyl)-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-chlorobenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 98381299
• Molecular Formula: C31H20Cl2N2O3S
• Molecular Weight: 571.49 g/mol
• Exact Mass: 570.06
• IUPAC Name: (1'S,2'R,3R,3'aS)-7'-chloro-2'-(4-chlorobenzoyl)-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(Cl)cc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(Cl)ccc3N12
• InChI: InChI=1S/C31H20Cl2N2O3S/c32-19-10-7-17(8-11-19)28(36)26-27(29(37)24-6-3-15-39-24)35-23-13-12-20(33)16-18(23)9-14-25(35)31(26)21-4-1-2-5-22(21)34-30(31)38/h1-16,25-27H,(H,34,38)/t25-,26+,27-,31+/m0/s1
• InChIKey: MZKPYHKVHMSWOR-OVDFTCDZSA-N
• XLogP: 6.91
• 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	571.49
LogP ≤ 5	6.91
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-chlorobenzoyl)-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-chlorobenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 98381299) is (1'S,2'R,3R,3'aS)-7'-chloro-2'-(4-chlorobenzoyl)-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-chlorobenzoyl)-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-chlorobenzoyl)-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(Cl)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-chlorobenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The InChIKey is MZKPYHKVHMSWOR-OVDFTCDZSA-N. The full InChI is InChI=1S/C31H20Cl2N2O3S/c32-19-10-7-17(8-11-19)28(36)26-27(29(37)24-6-3-15-39-24)35-23-13-12-20(33)16-18(23)9-14-25(35)31(26)21-4-1-2-5-22(21)34-30(31)38/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-chlorobenzoyl)-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-chlorobenzoyl)-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 571.49 g/mol, XLogP of 6.91, 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-chlorobenzoyl)-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 98381299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).