(1'R,2'S,3R,3'aS)-2'-(3,4-dimethoxybenzoyl)-2-oxo-N-phenylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide

C35H29N3O5 — CID 95370716

About (1'R,2'S,3R,3'aS)-2'-(3,4-dimethoxybenzoyl)-2-oxo-N-phenylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide

(1'R,2'S,3R,3'aS)-2'-(3,4-dimethoxybenzoyl)-2-oxo-N-phenylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide (PubChem CID 95370716) has the molecular formula C35H29N3O5 and a molecular weight of 571.63 g/mol. Its IUPAC name is (1'R,2'S,3R,3'aS)-2'-(3,4-dimethoxybenzoyl)-2-oxo-N-phenylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide.

Molecular Properties

• Compound Name: (1'R,2'S,3R,3'aS)-2'-(3,4-dimethoxybenzoyl)-2-oxo-N-phenylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide
• PubChem CID: 95370716
• Molecular Formula: C35H29N3O5
• Molecular Weight: 571.63 g/mol
• Exact Mass: 571.21
• IUPAC Name: (1'R,2'S,3R,3'aS)-2'-(3,4-dimethoxybenzoyl)-2-oxo-N-phenylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide
• SMILES: COc1ccc(C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)N3c4ccccc4C=C[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1OC
• InChI: InChI=1S/C35H29N3O5/c1-42-27-18-16-22(20-28(27)43-2)32(39)30-31(33(40)36-23-11-4-3-5-12-23)38-26-15-9-6-10-21(26)17-19-29(38)35(30)24-13-7-8-14-25(24)37-34(35)41/h3-20,29-31H,1-2H3,(H,36,40)(H,37,41)/t29-,30-,31+,35+/m0/s1
• InChIKey: YUDJOXKWGWQRIQ-KVOHOPFUSA-N
• XLogP: 5.32
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.63
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1'R,2'S,3R,3'aS)-2'-(3,4-dimethoxybenzoyl)-2-oxo-N-phenylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide?

The IUPAC name of (1'R,2'S,3R,3'aS)-2'-(3,4-dimethoxybenzoyl)-2-oxo-N-phenylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide (CID 95370716) is (1'R,2'S,3R,3'aS)-2'-(3,4-dimethoxybenzoyl)-2-oxo-N-phenylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide.

What is the SMILES notation for (1'R,2'S,3R,3'aS)-2'-(3,4-dimethoxybenzoyl)-2-oxo-N-phenylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide?

The canonical SMILES for (1'R,2'S,3R,3'aS)-2'-(3,4-dimethoxybenzoyl)-2-oxo-N-phenylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide is COc1ccc(C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)N3c4ccccc4C=C[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1OC.

What is the InChIKey of (1'R,2'S,3R,3'aS)-2'-(3,4-dimethoxybenzoyl)-2-oxo-N-phenylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide?

The InChIKey is YUDJOXKWGWQRIQ-KVOHOPFUSA-N. The full InChI is InChI=1S/C35H29N3O5/c1-42-27-18-16-22(20-28(27)43-2)32(39)30-31(33(40)36-23-11-4-3-5-12-23)38-26-15-9-6-10-21(26)17-19-29(38)35(30)24-13-7-8-14-25(24)37-34(35)41/h3-20,29-31H,1-2H3,(H,36,40)(H,37,41)/t29-,30-,31+,35+/m0/s1.

What are the key properties of (1'R,2'S,3R,3'aS)-2'-(3,4-dimethoxybenzoyl)-2-oxo-N-phenylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide?

(1'R,2'S,3R,3'aS)-2'-(3,4-dimethoxybenzoyl)-2-oxo-N-phenylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide has a molecular weight of 571.63 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 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'-(3,4-dimethoxybenzoyl)-2-oxo-N-phenylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide is sourced from PubChem (CID 95370716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).