(1'S,2'S,3R,3'aR)-2'-(4-bromobenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C31H21BrN2O3S — CID 125432845

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

(1'S,2'S,3R,3'aR)-2'-(4-bromobenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 125432845) has the molecular formula C31H21BrN2O3S and a molecular weight of 581.49 g/mol. Its IUPAC name is (1'S,2'S,3R,3'aR)-2'-(4-bromobenzoyl)-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'S,3R,3'aR)-2'-(4-bromobenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 125432845
• Molecular Formula: C31H21BrN2O3S
• Molecular Weight: 581.49 g/mol
• Exact Mass: 580.05
• IUPAC Name: (1'S,2'S,3R,3'aR)-2'-(4-bromobenzoyl)-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(Br)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12
• InChI: InChI=1S/C31H21BrN2O3S/c32-20-14-11-19(12-15-20)28(35)26-27(29(36)24-10-5-17-38-24)34-23-9-4-1-6-18(23)13-16-25(34)31(26)21-7-2-3-8-22(21)33-30(31)37/h1-17,25-27H,(H,33,37)/t25-,26+,27+,31-/m1/s1
• InChIKey: OUGHCFNSUKARNM-ANOKCIKSSA-N
• XLogP: 6.37
• TPSA: 66.48 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	581.49
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1'S,2'S,3R,3'aR)-2'-(4-bromobenzoyl)-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'S,3R,3'aR)-2'-(4-bromobenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 125432845) is (1'S,2'S,3R,3'aR)-2'-(4-bromobenzoyl)-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'S,3R,3'aR)-2'-(4-bromobenzoyl)-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'S,3R,3'aR)-2'-(4-bromobenzoyl)-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(Br)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12.

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

The InChIKey is OUGHCFNSUKARNM-ANOKCIKSSA-N. The full InChI is InChI=1S/C31H21BrN2O3S/c32-20-14-11-19(12-15-20)28(35)26-27(29(36)24-10-5-17-38-24)34-23-9-4-1-6-18(23)13-16-25(34)31(26)21-7-2-3-8-22(21)33-30(31)37/h1-17,25-27H,(H,33,37)/t25-,26+,27+,31-/m1/s1.

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

(1'S,2'S,3R,3'aR)-2'-(4-bromobenzoyl)-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 581.49 g/mol, XLogP of 6.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2'S,3R,3'aR)-2'-(4-bromobenzoyl)-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 125432845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).