4-[3-[(4-chlorophenyl)carbamoylamino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide

C33H31ClN6O3 — CID 141366129

About 4-[3-[(4-chlorophenyl)carbamoylamino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide

4-[3-[(4-chlorophenyl)carbamoylamino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide (PubChem CID 141366129) has the molecular formula C33H31ClN6O3 and a molecular weight of 595.10 g/mol. Its IUPAC name is 4-[3-[(4-chlorophenyl)carbamoylamino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide.

Molecular Properties

• Compound Name: 4-[3-[(4-chlorophenyl)carbamoylamino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
• PubChem CID: 141366129
• Molecular Formula: C33H31ClN6O3
• Molecular Weight: 595.10 g/mol
• Exact Mass: 594.21
• IUPAC Name: 4-[3-[(4-chlorophenyl)carbamoylamino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
• SMILES: Cc1c(NC(=O)Nc2ccc(Cl)cc2)cccc1-c1ccc(C(N)=O)c2[nH]c3cc(C(=O)N4CCN(C)CC4)ccc3c12
• InChI: InChI=1S/C33H31ClN6O3/c1-19-23(4-3-5-27(19)38-33(43)36-22-9-7-21(34)8-10-22)24-12-13-26(31(35)41)30-29(24)25-11-6-20(18-28(25)37-30)32(42)40-16-14-39(2)15-17-40/h3-13,18,37H,14-17H2,1-2H3,(H2,35,41)(H2,36,38,43)
• InChIKey: DWBIWFRKQRYYQB-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 123.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.10
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-chlorophenyl)carbamoylamino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide?

The IUPAC name of 4-[3-[(4-chlorophenyl)carbamoylamino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide (CID 141366129) is 4-[3-[(4-chlorophenyl)carbamoylamino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide.

What is the SMILES notation for 4-[3-[(4-chlorophenyl)carbamoylamino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide?

The canonical SMILES for 4-[3-[(4-chlorophenyl)carbamoylamino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide is Cc1c(NC(=O)Nc2ccc(Cl)cc2)cccc1-c1ccc(C(N)=O)c2[nH]c3cc(C(=O)N4CCN(C)CC4)ccc3c12.

What is the InChIKey of 4-[3-[(4-chlorophenyl)carbamoylamino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide?

The InChIKey is DWBIWFRKQRYYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClN6O3/c1-19-23(4-3-5-27(19)38-33(43)36-22-9-7-21(34)8-10-22)24-12-13-26(31(35)41)30-29(24)25-11-6-20(18-28(25)37-30)32(42)40-16-14-39(2)15-17-40/h3-13,18,37H,14-17H2,1-2H3,(H2,35,41)(H2,36,38,43).

What are the key properties of 4-[3-[(4-chlorophenyl)carbamoylamino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide?

4-[3-[(4-chlorophenyl)carbamoylamino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide has a molecular weight of 595.10 g/mol, XLogP of 6.08, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(4-chlorophenyl)carbamoylamino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide is sourced from PubChem (CID 141366129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).