4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-7-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-9H-carbazole-1,7-dicarboxamide

C35H35FN6O3 — CID 174734212

About 4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-7-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-9H-carbazole-1,7-dicarboxamide

4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-7-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-9H-carbazole-1,7-dicarboxamide (PubChem CID 174734212) has the molecular formula C35H35FN6O3 and a molecular weight of 606.70 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-7-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-9H-carbazole-1,7-dicarboxamide.

Molecular Properties

• Compound Name: 4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-7-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-9H-carbazole-1,7-dicarboxamide
• PubChem CID: 174734212
• Molecular Formula: C35H35FN6O3
• Molecular Weight: 606.70 g/mol
• Exact Mass: 606.28
• IUPAC Name: 4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-7-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-9H-carbazole-1,7-dicarboxamide
• SMILES: CN1CCCC1CCNC(=O)c1ccc2c(c1)[nH]c1c(C(N)=O)ccc(-c3cccc(NC(=O)c4ccc(F)cc4)c3CN)c12
• InChI: InChI=1S/C35H35FN6O3/c1-42-17-3-4-23(42)15-16-39-34(44)21-9-12-26-30(18-21)40-32-27(33(38)43)14-13-25(31(26)32)24-5-2-6-29(28(24)19-37)41-35(45)20-7-10-22(36)11-8-20/h2,5-14,18,23,40H,3-4,15-17,19,37H2,1H3,(H2,38,43)(H,39,44)(H,41,45)
• InChIKey: XKBAAHIUXFIZOP-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 146.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.70
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-7-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-9H-carbazole-1,7-dicarboxamide?

The IUPAC name of 4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-7-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-9H-carbazole-1,7-dicarboxamide (CID 174734212) is 4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-7-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-9H-carbazole-1,7-dicarboxamide.

What is the SMILES notation for 4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-7-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-9H-carbazole-1,7-dicarboxamide?

The canonical SMILES for 4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-7-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-9H-carbazole-1,7-dicarboxamide is CN1CCCC1CCNC(=O)c1ccc2c(c1)[nH]c1c(C(N)=O)ccc(-c3cccc(NC(=O)c4ccc(F)cc4)c3CN)c12.

What is the InChIKey of 4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-7-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-9H-carbazole-1,7-dicarboxamide?

The InChIKey is XKBAAHIUXFIZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN6O3/c1-42-17-3-4-23(42)15-16-39-34(44)21-9-12-26-30(18-21)40-32-27(33(38)43)14-13-25(31(26)32)24-5-2-6-29(28(24)19-37)41-35(45)20-7-10-22(36)11-8-20/h2,5-14,18,23,40H,3-4,15-17,19,37H2,1H3,(H2,38,43)(H,39,44)(H,41,45).

What are the key properties of 4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-7-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-9H-carbazole-1,7-dicarboxamide?

4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-7-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-9H-carbazole-1,7-dicarboxamide has a molecular weight of 606.70 g/mol, XLogP of 5.15, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(aminomethyl)-3-[(4-fluorobenzoyl)amino]phenyl]-7-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-9H-carbazole-1,7-dicarboxamide is sourced from PubChem (CID 174734212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).