(1'S,2'S,3R,3'aR)-2'-(1,3-benzodioxole-5-carbonyl)-1'-benzoyl-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C35H26N2O5 — CID 125432512

About (1'S,2'S,3R,3'aR)-2'-(1,3-benzodioxole-5-carbonyl)-1'-benzoyl-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'S,2'S,3R,3'aR)-2'-(1,3-benzodioxole-5-carbonyl)-1'-benzoyl-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 125432512) has the molecular formula C35H26N2O5 and a molecular weight of 554.60 g/mol. Its IUPAC name is (1'S,2'S,3R,3'aR)-2'-(1,3-benzodioxole-5-carbonyl)-1'-benzoyl-5'-methylspiro[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'-(1,3-benzodioxole-5-carbonyl)-1'-benzoyl-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 125432512
• Molecular Formula: C35H26N2O5
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.18
• IUPAC Name: (1'S,2'S,3R,3'aR)-2'-(1,3-benzodioxole-5-carbonyl)-1'-benzoyl-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: CC1=C[C@H]2N(c3ccccc31)[C@H](C(=O)c1ccccc1)[C@@H](C(=O)c1ccc3c(c1)OCO3)[C@]21C(=O)Nc2ccccc21
• InChI: InChI=1S/C35H26N2O5/c1-20-17-29-35(24-12-6-7-13-25(24)36-34(35)40)30(32(38)22-15-16-27-28(18-22)42-19-41-27)31(33(39)21-9-3-2-4-10-21)37(29)26-14-8-5-11-23(20)26/h2-18,29-31H,19H2,1H3,(H,36,40)/t29-,30+,31+,35-/m1/s1
• InChIKey: GUAGTPGUTGYUGT-ZXFZPVEDSA-N
• XLogP: 5.66
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.60
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1'S,2'S,3R,3'aR)-2'-(1,3-benzodioxole-5-carbonyl)-1'-benzoyl-5'-methylspiro[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'-(1,3-benzodioxole-5-carbonyl)-1'-benzoyl-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 125432512) is (1'S,2'S,3R,3'aR)-2'-(1,3-benzodioxole-5-carbonyl)-1'-benzoyl-5'-methylspiro[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'-(1,3-benzodioxole-5-carbonyl)-1'-benzoyl-5'-methylspiro[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'-(1,3-benzodioxole-5-carbonyl)-1'-benzoyl-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is CC1=C[C@H]2N(c3ccccc31)[C@H](C(=O)c1ccccc1)[C@@H](C(=O)c1ccc3c(c1)OCO3)[C@]21C(=O)Nc2ccccc21.

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

The InChIKey is GUAGTPGUTGYUGT-ZXFZPVEDSA-N. The full InChI is InChI=1S/C35H26N2O5/c1-20-17-29-35(24-12-6-7-13-25(24)36-34(35)40)30(32(38)22-15-16-27-28(18-22)42-19-41-27)31(33(39)21-9-3-2-4-10-21)37(29)26-14-8-5-11-23(20)26/h2-18,29-31H,19H2,1H3,(H,36,40)/t29-,30+,31+,35-/m1/s1.

What are the key properties of (1'S,2'S,3R,3'aR)-2'-(1,3-benzodioxole-5-carbonyl)-1'-benzoyl-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

(1'S,2'S,3R,3'aR)-2'-(1,3-benzodioxole-5-carbonyl)-1'-benzoyl-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 554.60 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2'S,3R,3'aR)-2'-(1,3-benzodioxole-5-carbonyl)-1'-benzoyl-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 125432512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).