(1'S,2'R,3R,3'aR)-1'-benzoyl-7'-chloro-2'-(furan-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C31H21ClN2O4 — CID 93116461

About (1'S,2'R,3R,3'aR)-1'-benzoyl-7'-chloro-2'-(furan-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'S,2'R,3R,3'aR)-1'-benzoyl-7'-chloro-2'-(furan-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 93116461) has the molecular formula C31H21ClN2O4 and a molecular weight of 520.97 g/mol. Its IUPAC name is (1'S,2'R,3R,3'aR)-1'-benzoyl-7'-chloro-2'-(furan-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'aR)-1'-benzoyl-7'-chloro-2'-(furan-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 93116461
• Molecular Formula: C31H21ClN2O4
• Molecular Weight: 520.97 g/mol
• Exact Mass: 520.12
• IUPAC Name: (1'S,2'R,3R,3'aR)-1'-benzoyl-7'-chloro-2'-(furan-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: O=C(c1ccccc1)[C@@H]1[C@H](C(=O)c2ccco2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N12
• InChI: InChI=1S/C31H21ClN2O4/c32-20-13-14-23-19(17-20)12-15-25-31(21-9-4-5-10-22(21)33-30(31)37)26(29(36)24-11-6-16-38-24)27(34(23)25)28(35)18-7-2-1-3-8-18/h1-17,25-27H,(H,33,37)/t25-,26-,27+,31-/m1/s1
• InChIKey: MWMJSFKBKYSSKJ-MFUXGYHDSA-N
• XLogP: 5.79
• TPSA: 79.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.97
LogP ≤ 5	5.79
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'aR)-1'-benzoyl-7'-chloro-2'-(furan-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'aR)-1'-benzoyl-7'-chloro-2'-(furan-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 93116461) is (1'S,2'R,3R,3'aR)-1'-benzoyl-7'-chloro-2'-(furan-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'aR)-1'-benzoyl-7'-chloro-2'-(furan-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'aR)-1'-benzoyl-7'-chloro-2'-(furan-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is O=C(c1ccccc1)[C@@H]1[C@H](C(=O)c2ccco2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N12.

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

The InChIKey is MWMJSFKBKYSSKJ-MFUXGYHDSA-N. The full InChI is InChI=1S/C31H21ClN2O4/c32-20-13-14-23-19(17-20)12-15-25-31(21-9-4-5-10-22(21)33-30(31)37)26(29(36)24-11-6-16-38-24)27(34(23)25)28(35)18-7-2-1-3-8-18/h1-17,25-27H,(H,33,37)/t25-,26-,27+,31-/m1/s1.

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

(1'S,2'R,3R,3'aR)-1'-benzoyl-7'-chloro-2'-(furan-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 520.97 g/mol, XLogP of 5.79, 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'aR)-1'-benzoyl-7'-chloro-2'-(furan-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 93116461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).