(1'S,2'R,3R,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-1'-(3-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C37H30N2O6 — CID 98456029

About (1'S,2'R,3R,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-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,3R,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-1'-(3-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 98456029) has the molecular formula C37H30N2O6 and a molecular weight of 598.66 g/mol. Its IUPAC name is (1'S,2'R,3R,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-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,3R,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-1'-(3-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 98456029
• Molecular Formula: C37H30N2O6
• Molecular Weight: 598.66 g/mol
• Exact Mass: 598.21
• IUPAC Name: (1'S,2'R,3R,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-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)c3ccc4c(c3)OCO4)[C@]3(C(=O)Nc4ccccc43)[C@@H]3C=C(C)c4cc(C)ccc4N23)c1
• InChI: InChI=1S/C37H30N2O6/c1-20-11-13-28-25(15-20)21(2)16-31-37(26-9-4-5-10-27(26)38-36(37)42)32(34(40)23-12-14-29-30(18-23)45-19-44-29)33(39(28)31)35(41)22-7-6-8-24(17-22)43-3/h4-18,31-33H,19H2,1-3H3,(H,38,42)/t31-,32+,33-,37+/m0/s1
• InChIKey: VDKDCQCYZSIFDO-DEGFIOCKSA-N
• XLogP: 5.98
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.66
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,3R,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-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,3R,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-1'-(3-methoxybenzoyl)-5',7'-dimethylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 98456029) is (1'S,2'R,3R,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-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,3R,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-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,3R,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-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)c3ccc4c(c3)OCO4)[C@]3(C(=O)Nc4ccccc43)[C@@H]3C=C(C)c4cc(C)ccc4N23)c1.

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

The InChIKey is VDKDCQCYZSIFDO-DEGFIOCKSA-N. The full InChI is InChI=1S/C37H30N2O6/c1-20-11-13-28-25(15-20)21(2)16-31-37(26-9-4-5-10-27(26)38-36(37)42)32(34(40)23-12-14-29-30(18-23)45-19-44-29)33(39(28)31)35(41)22-7-6-8-24(17-22)43-3/h4-18,31-33H,19H2,1-3H3,(H,38,42)/t31-,32+,33-,37+/m0/s1.

What are the key properties of (1'S,2'R,3R,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-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,3R,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-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 598.66 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2'R,3R,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-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 98456029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).