(1'S,2'S,3R,3'aS)-5',7'-dimethyl-1'-(4-methylbenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C35H29N3O3 — CID 100822095

About (1'S,2'S,3R,3'aS)-5',7'-dimethyl-1'-(4-methylbenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'S,2'S,3R,3'aS)-5',7'-dimethyl-1'-(4-methylbenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 100822095) has the molecular formula C35H29N3O3 and a molecular weight of 539.64 g/mol. Its IUPAC name is (1'S,2'S,3R,3'aS)-5',7'-dimethyl-1'-(4-methylbenzoyl)-2'-(pyridine-3-carbonyl)spiro[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'aS)-5',7'-dimethyl-1'-(4-methylbenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 100822095
• Molecular Formula: C35H29N3O3
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.22
• IUPAC Name: (1'S,2'S,3R,3'aS)-5',7'-dimethyl-1'-(4-methylbenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: CC1=C[C@@H]2N(c3ccc(C)cc31)[C@H](C(=O)c1ccc(C)cc1)[C@@H](C(=O)c1cccnc1)[C@]21C(=O)Nc2ccccc21
• InChI: InChI=1S/C35H29N3O3/c1-20-10-13-23(14-11-20)33(40)31-30(32(39)24-7-6-16-36-19-24)35(26-8-4-5-9-27(26)37-34(35)41)29-18-22(3)25-17-21(2)12-15-28(25)38(29)31/h4-19,29-31H,1-3H3,(H,37,41)/t29-,30-,31-,35+/m0/s1
• InChIKey: MPYXLRDDQSGUAQ-WYODCFETSA-N
• XLogP: 5.94
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1'S,2'S,3R,3'aS)-5',7'-dimethyl-1'-(4-methylbenzoyl)-2'-(pyridine-3-carbonyl)spiro[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'aS)-5',7'-dimethyl-1'-(4-methylbenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 100822095) is (1'S,2'S,3R,3'aS)-5',7'-dimethyl-1'-(4-methylbenzoyl)-2'-(pyridine-3-carbonyl)spiro[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'aS)-5',7'-dimethyl-1'-(4-methylbenzoyl)-2'-(pyridine-3-carbonyl)spiro[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'aS)-5',7'-dimethyl-1'-(4-methylbenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is CC1=C[C@@H]2N(c3ccc(C)cc31)[C@H](C(=O)c1ccc(C)cc1)[C@@H](C(=O)c1cccnc1)[C@]21C(=O)Nc2ccccc21.

What is the InChIKey of (1'S,2'S,3R,3'aS)-5',7'-dimethyl-1'-(4-methylbenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The InChIKey is MPYXLRDDQSGUAQ-WYODCFETSA-N. The full InChI is InChI=1S/C35H29N3O3/c1-20-10-13-23(14-11-20)33(40)31-30(32(39)24-7-6-16-36-19-24)35(26-8-4-5-9-27(26)37-34(35)41)29-18-22(3)25-17-21(2)12-15-28(25)38(29)31/h4-19,29-31H,1-3H3,(H,37,41)/t29-,30-,31-,35+/m0/s1.

What are the key properties of (1'S,2'S,3R,3'aS)-5',7'-dimethyl-1'-(4-methylbenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

(1'S,2'S,3R,3'aS)-5',7'-dimethyl-1'-(4-methylbenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 539.64 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2'S,3R,3'aS)-5',7'-dimethyl-1'-(4-methylbenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 100822095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).