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

C35H25ClN2O5 — CID 98326526

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

(1'R,2'S,3R,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-1'-(2-chlorobenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 98326526) has the molecular formula C35H25ClN2O5 and a molecular weight of 589.05 g/mol. Its IUPAC name is (1'R,2'S,3R,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-1'-(2-chlorobenzoyl)-5'-methylspiro[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'aS)-2'-(1,3-benzodioxole-5-carbonyl)-1'-(2-chlorobenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 98326526
• Molecular Formula: C35H25ClN2O5
• Molecular Weight: 589.05 g/mol
• Exact Mass: 588.15
• IUPAC Name: (1'R,2'S,3R,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-1'-(2-chlorobenzoyl)-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)c1ccccc1Cl)[C@@H](C(=O)c1ccc3c(c1)OCO3)[C@]21C(=O)Nc2ccccc21
• InChI: InChI=1S/C35H25ClN2O5/c1-19-16-29-35(23-10-4-6-12-25(23)37-34(35)41)30(32(39)20-14-15-27-28(17-20)43-18-42-27)31(33(40)22-9-2-5-11-24(22)36)38(29)26-13-7-3-8-21(19)26/h2-17,29-31H,18H2,1H3,(H,37,41)/t29-,30-,31+,35+/m0/s1
• InChIKey: DLBIIQDCYHIIRI-KVOHOPFUSA-N
• XLogP: 6.31
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.05
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1'R,2'S,3R,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-1'-(2-chlorobenzoyl)-5'-methylspiro[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'aS)-2'-(1,3-benzodioxole-5-carbonyl)-1'-(2-chlorobenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 98326526) is (1'R,2'S,3R,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-1'-(2-chlorobenzoyl)-5'-methylspiro[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'aS)-2'-(1,3-benzodioxole-5-carbonyl)-1'-(2-chlorobenzoyl)-5'-methylspiro[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'aS)-2'-(1,3-benzodioxole-5-carbonyl)-1'-(2-chlorobenzoyl)-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)c1ccccc1Cl)[C@@H](C(=O)c1ccc3c(c1)OCO3)[C@]21C(=O)Nc2ccccc21.

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

The InChIKey is DLBIIQDCYHIIRI-KVOHOPFUSA-N. The full InChI is InChI=1S/C35H25ClN2O5/c1-19-16-29-35(23-10-4-6-12-25(23)37-34(35)41)30(32(39)20-14-15-27-28(17-20)43-18-42-27)31(33(40)22-9-2-5-11-24(22)36)38(29)26-13-7-3-8-21(19)26/h2-17,29-31H,18H2,1H3,(H,37,41)/t29-,30-,31+,35+/m0/s1.

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

(1'R,2'S,3R,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-1'-(2-chlorobenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 589.05 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,2'S,3R,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-1'-(2-chlorobenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 98326526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).