methyl 4-[[4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)benzoyl]amino]benzoate

C27H23N3O4 — CID 18859254

About methyl 4-[[4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)benzoyl]amino]benzoate

methyl 4-[[4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)benzoyl]amino]benzoate (PubChem CID 18859254) has the molecular formula C27H23N3O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is methyl 4-[[4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)benzoyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)benzoyl]amino]benzoate
• PubChem CID: 18859254
• Molecular Formula: C27H23N3O4
• Molecular Weight: 453.50 g/mol
• Exact Mass: 453.17
• IUPAC Name: methyl 4-[[4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)benzoyl]amino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)c2ccc(N3CCc4cc5ccc(OC)cc5nc43)cc2)cc1
• InChI: InChI=1S/C27H23N3O4/c1-33-23-12-7-19-15-20-13-14-30(25(20)29-24(19)16-23)22-10-5-17(6-11-22)26(31)28-21-8-3-18(4-9-21)27(32)34-2/h3-12,15-16H,13-14H2,1-2H3,(H,28,31)
• InChIKey: AKFBMSUMYCPULV-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.50
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)benzoyl]amino]benzoate?

The IUPAC name of methyl 4-[[4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)benzoyl]amino]benzoate (CID 18859254) is methyl 4-[[4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)benzoyl]amino]benzoate.

What is the SMILES notation for methyl 4-[[4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)benzoyl]amino]benzoate?

The canonical SMILES for methyl 4-[[4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)benzoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2ccc(N3CCc4cc5ccc(OC)cc5nc43)cc2)cc1.

What is the InChIKey of methyl 4-[[4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)benzoyl]amino]benzoate?

The InChIKey is AKFBMSUMYCPULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4/c1-33-23-12-7-19-15-20-13-14-30(25(20)29-24(19)16-23)22-10-5-17(6-11-22)26(31)28-21-8-3-18(4-9-21)27(32)34-2/h3-12,15-16H,13-14H2,1-2H3,(H,28,31).

What are the key properties of methyl 4-[[4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)benzoyl]amino]benzoate?

methyl 4-[[4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)benzoyl]amino]benzoate has a molecular weight of 453.50 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[4-(7-methoxy-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)benzoyl]amino]benzoate is sourced from PubChem (CID 18859254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).