9-[(4-chlorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-6-[formyl(3-methoxypropyl)amino]carbazole-4-carboxamide

C32H33ClN4O4 — CID 134378908

About 9-[(4-chlorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-6-[formyl(3-methoxypropyl)amino]carbazole-4-carboxamide

9-[(4-chlorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-6-[formyl(3-methoxypropyl)amino]carbazole-4-carboxamide (PubChem CID 134378908) has the molecular formula C32H33ClN4O4 and a molecular weight of 573.09 g/mol. Its IUPAC name is 9-[(4-chlorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-6-[formyl(3-methoxypropyl)amino]carbazole-4-carboxamide.

Molecular Properties

• Compound Name: 9-[(4-chlorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-6-[formyl(3-methoxypropyl)amino]carbazole-4-carboxamide
• PubChem CID: 134378908
• Molecular Formula: C32H33ClN4O4
• Molecular Weight: 573.09 g/mol
• Exact Mass: 572.22
• IUPAC Name: 9-[(4-chlorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-6-[formyl(3-methoxypropyl)amino]carbazole-4-carboxamide
• SMILES: CCNC(=O)c1cc(-c2c(C)noc2C)cc2c1c1cc(N(C=O)CCCOC)ccc1n2Cc1ccc(Cl)cc1
• InChI: InChI=1S/C32H33ClN4O4/c1-5-34-32(39)27-15-23(30-20(2)35-41-21(30)3)16-29-31(27)26-17-25(36(19-38)13-6-14-40-4)11-12-28(26)37(29)18-22-7-9-24(33)10-8-22/h7-12,15-17,19H,5-6,13-14,18H2,1-4H3,(H,34,39)
• InChIKey: RABSQLHJXQKDDE-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 89.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.09
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[(4-chlorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-6-[formyl(3-methoxypropyl)amino]carbazole-4-carboxamide?

The IUPAC name of 9-[(4-chlorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-6-[formyl(3-methoxypropyl)amino]carbazole-4-carboxamide (CID 134378908) is 9-[(4-chlorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-6-[formyl(3-methoxypropyl)amino]carbazole-4-carboxamide.

What is the SMILES notation for 9-[(4-chlorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-6-[formyl(3-methoxypropyl)amino]carbazole-4-carboxamide?

The canonical SMILES for 9-[(4-chlorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-6-[formyl(3-methoxypropyl)amino]carbazole-4-carboxamide is CCNC(=O)c1cc(-c2c(C)noc2C)cc2c1c1cc(N(C=O)CCCOC)ccc1n2Cc1ccc(Cl)cc1.

What is the InChIKey of 9-[(4-chlorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-6-[formyl(3-methoxypropyl)amino]carbazole-4-carboxamide?

The InChIKey is RABSQLHJXQKDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN4O4/c1-5-34-32(39)27-15-23(30-20(2)35-41-21(30)3)16-29-31(27)26-17-25(36(19-38)13-6-14-40-4)11-12-28(26)37(29)18-22-7-9-24(33)10-8-22/h7-12,15-17,19H,5-6,13-14,18H2,1-4H3,(H,34,39).

What are the key properties of 9-[(4-chlorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-6-[formyl(3-methoxypropyl)amino]carbazole-4-carboxamide?

9-[(4-chlorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-6-[formyl(3-methoxypropyl)amino]carbazole-4-carboxamide has a molecular weight of 573.09 g/mol, XLogP of 6.52, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(4-chlorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-6-[formyl(3-methoxypropyl)amino]carbazole-4-carboxamide is sourced from PubChem (CID 134378908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).