(1'S,2'R,3S,3'aR)-2'-(4-chlorobenzoyl)-1'-(3-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C36H29ClN2O4 — CID 124774377

About (1'S,2'R,3S,3'aR)-2'-(4-chlorobenzoyl)-1'-(3-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'S,2'R,3S,3'aR)-2'-(4-chlorobenzoyl)-1'-(3-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 124774377) has the molecular formula C36H29ClN2O4 and a molecular weight of 589.09 g/mol. Its IUPAC name is (1'S,2'R,3S,3'aR)-2'-(4-chlorobenzoyl)-1'-(3-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

• Compound Name: (1'S,2'R,3S,3'aR)-2'-(4-chlorobenzoyl)-1'-(3-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 124774377
• Molecular Formula: C36H29ClN2O4
• Molecular Weight: 589.09 g/mol
• Exact Mass: 588.18
• IUPAC Name: (1'S,2'R,3S,3'aR)-2'-(4-chlorobenzoyl)-1'-(3-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3C=C(C)c4cc(C)ccc4N23)c1
• InChI: InChI=1S/C36H29ClN2O4/c1-20-11-16-29-26(17-20)21(2)18-30-36(27-9-4-5-10-28(27)38-35(36)42)31(33(40)22-12-14-24(37)15-13-22)32(39(29)30)34(41)23-7-6-8-25(19-23)43-3/h4-19,30-32H,1-3H3,(H,38,42)/t30-,31-,32+,36+/m1/s1
• InChIKey: BFKUDOCGLQITML-HXBWQCRLSA-N
• XLogP: 6.90
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.09
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,3S,3'aR)-2'-(4-chlorobenzoyl)-1'-(3-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The IUPAC name of (1'S,2'R,3S,3'aR)-2'-(4-chlorobenzoyl)-1'-(3-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 124774377) is (1'S,2'R,3S,3'aR)-2'-(4-chlorobenzoyl)-1'-(3-methoxybenzoyl)-5',7'-dimethylspiro[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,3S,3'aR)-2'-(4-chlorobenzoyl)-1'-(3-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The canonical SMILES for (1'S,2'R,3S,3'aR)-2'-(4-chlorobenzoyl)-1'-(3-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3C=C(C)c4cc(C)ccc4N23)c1.

What is the InChIKey of (1'S,2'R,3S,3'aR)-2'-(4-chlorobenzoyl)-1'-(3-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The InChIKey is BFKUDOCGLQITML-HXBWQCRLSA-N. The full InChI is InChI=1S/C36H29ClN2O4/c1-20-11-16-29-26(17-20)21(2)18-30-36(27-9-4-5-10-28(27)38-35(36)42)31(33(40)22-12-14-24(37)15-13-22)32(39(29)30)34(41)23-7-6-8-25(19-23)43-3/h4-19,30-32H,1-3H3,(H,38,42)/t30-,31-,32+,36+/m1/s1.

What are the key properties of (1'S,2'R,3S,3'aR)-2'-(4-chlorobenzoyl)-1'-(3-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

(1'S,2'R,3S,3'aR)-2'-(4-chlorobenzoyl)-1'-(3-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 589.09 g/mol, XLogP of 6.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2'R,3S,3'aR)-2'-(4-chlorobenzoyl)-1'-(3-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 124774377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).