(1'R,2'S,3R,3'aR)-1'-(2-chlorobenzoyl)-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C37H31ClN2O3 — CID 100831987

About (1'R,2'S,3R,3'aR)-1'-(2-chlorobenzoyl)-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'R,2'S,3R,3'aR)-1'-(2-chlorobenzoyl)-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 100831987) has the molecular formula C37H31ClN2O3 and a molecular weight of 587.12 g/mol. Its IUPAC name is (1'R,2'S,3R,3'aR)-1'-(2-chlorobenzoyl)-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

• Compound Name: (1'R,2'S,3R,3'aR)-1'-(2-chlorobenzoyl)-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 100831987
• Molecular Formula: C37H31ClN2O3
• Molecular Weight: 587.12 g/mol
• Exact Mass: 586.20
• IUPAC Name: (1'R,2'S,3R,3'aR)-1'-(2-chlorobenzoyl)-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: CC(C)Cc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)N3c4ccccc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1
• InChI: InChI=1S/C37H31ClN2O3/c1-22(2)21-23-15-17-25(18-16-23)34(41)32-33(35(42)26-10-4-6-12-28(26)38)40-30-14-8-3-9-24(30)19-20-31(40)37(32)27-11-5-7-13-29(27)39-36(37)43/h3-20,22,31-33H,21H2,1-2H3,(H,39,43)/t31-,32+,33-,37-/m1/s1
• InChIKey: YBGXFHSCFMYWJF-CSSWAUQYSA-N
• XLogP: 7.39
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.12
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1'R,2'S,3R,3'aR)-1'-(2-chlorobenzoyl)-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The IUPAC name of (1'R,2'S,3R,3'aR)-1'-(2-chlorobenzoyl)-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 100831987) is (1'R,2'S,3R,3'aR)-1'-(2-chlorobenzoyl)-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

What is the SMILES notation for (1'R,2'S,3R,3'aR)-1'-(2-chlorobenzoyl)-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The canonical SMILES for (1'R,2'S,3R,3'aR)-1'-(2-chlorobenzoyl)-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is CC(C)Cc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3Cl)N3c4ccccc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1.

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

The InChIKey is YBGXFHSCFMYWJF-CSSWAUQYSA-N. The full InChI is InChI=1S/C37H31ClN2O3/c1-22(2)21-23-15-17-25(18-16-23)34(41)32-33(35(42)26-10-4-6-12-28(26)38)40-30-14-8-3-9-24(30)19-20-31(40)37(32)27-11-5-7-13-29(27)39-36(37)43/h3-20,22,31-33H,21H2,1-2H3,(H,39,43)/t31-,32+,33-,37-/m1/s1.

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

(1'R,2'S,3R,3'aR)-1'-(2-chlorobenzoyl)-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 587.12 g/mol, XLogP of 7.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,2'S,3R,3'aR)-1'-(2-chlorobenzoyl)-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 100831987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).