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

C32H23ClN2O3S — CID 6590081

About (1'S,2'R,3R,3'aR)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(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'aR)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 6590081) has the molecular formula C32H23ClN2O3S and a molecular weight of 551.07 g/mol. Its IUPAC name is (1'S,2'R,3R,3'aR)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(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'aR)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 6590081
• Molecular Formula: C32H23ClN2O3S
• Molecular Weight: 551.07 g/mol
• Exact Mass: 550.11
• IUPAC Name: (1'S,2'R,3R,3'aR)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: Cc1ccc2c(c1)C=C[C@H]1N2[C@H](C(=O)c2ccc(Cl)cc2)[C@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccccc12
• InChI: InChI=1S/C32H23ClN2O3S/c1-18-8-14-24-20(17-18)11-15-26-32(22-5-2-3-6-23(22)34-31(32)38)27(30(37)25-7-4-16-39-25)28(35(24)26)29(36)19-9-12-21(33)13-10-19/h2-17,26-28H,1H3,(H,34,38)/t26-,27-,28+,32-/m1/s1
• InChIKey: FSTVWFOEGZOODZ-YSGXDJDMSA-N
• XLogP: 6.57
• 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	551.07
LogP ≤ 5	6.57
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'-(4-chlorobenzoyl)-7'-methyl-2'-(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'aR)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 6590081) is (1'S,2'R,3R,3'aR)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(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'aR)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(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'aR)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is Cc1ccc2c(c1)C=C[C@H]1N2[C@H](C(=O)c2ccc(Cl)cc2)[C@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccccc12.

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

The InChIKey is FSTVWFOEGZOODZ-YSGXDJDMSA-N. The full InChI is InChI=1S/C32H23ClN2O3S/c1-18-8-14-24-20(17-18)11-15-26-32(22-5-2-3-6-23(22)34-31(32)38)27(30(37)25-7-4-16-39-25)28(35(24)26)29(36)19-9-12-21(33)13-10-19/h2-17,26-28H,1H3,(H,34,38)/t26-,27-,28+,32-/m1/s1.

What are the key properties of (1'S,2'R,3R,3'aR)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(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'aR)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 551.07 g/mol, XLogP of 6.57, 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'-(4-chlorobenzoyl)-7'-methyl-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 6590081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).