N-[(E)-[2-[(9-ethylcarbazol-3-yl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide

C30H27N5O3 — CID 19158442

About N-[(E)-[2-[(9-ethylcarbazol-3-yl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide

N-[(E)-[2-[(9-ethylcarbazol-3-yl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide (PubChem CID 19158442) has the molecular formula C30H27N5O3 and a molecular weight of 505.58 g/mol. Its IUPAC name is N-[(E)-[2-[(9-ethylcarbazol-3-yl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[2-[(9-ethylcarbazol-3-yl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
• PubChem CID: 19158442
• Molecular Formula: C30H27N5O3
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.21
• IUPAC Name: N-[(E)-[2-[(9-ethylcarbazol-3-yl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
• SMILES: CCn1c2ccccc2c2cc(NC(=O)c3oc4c(c3C)/C(=N/NC(=O)c3cccnc3)CCC4)ccc21
• InChI: InChI=1S/C30H27N5O3/c1-3-35-24-11-5-4-9-21(24)22-16-20(13-14-25(22)35)32-30(37)28-18(2)27-23(10-6-12-26(27)38-28)33-34-29(36)19-8-7-15-31-17-19/h4-5,7-9,11,13-17H,3,6,10,12H2,1-2H3,(H,32,37)(H,34,36)/b33-23+
• InChIKey: FTRMZTWSZHYTSH-GZZLJNBRSA-N
• XLogP: 5.83
• TPSA: 101.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-[(9-ethylcarbazol-3-yl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide?

The IUPAC name of N-[(E)-[2-[(9-ethylcarbazol-3-yl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide (CID 19158442) is N-[(E)-[2-[(9-ethylcarbazol-3-yl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide.

What is the SMILES notation for N-[(E)-[2-[(9-ethylcarbazol-3-yl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide?

The canonical SMILES for N-[(E)-[2-[(9-ethylcarbazol-3-yl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide is CCn1c2ccccc2c2cc(NC(=O)c3oc4c(c3C)/C(=N/NC(=O)c3cccnc3)CCC4)ccc21.

What is the InChIKey of N-[(E)-[2-[(9-ethylcarbazol-3-yl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide?

The InChIKey is FTRMZTWSZHYTSH-GZZLJNBRSA-N. The full InChI is InChI=1S/C30H27N5O3/c1-3-35-24-11-5-4-9-21(24)22-16-20(13-14-25(22)35)32-30(37)28-18(2)27-23(10-6-12-26(27)38-28)33-34-29(36)19-8-7-15-31-17-19/h4-5,7-9,11,13-17H,3,6,10,12H2,1-2H3,(H,32,37)(H,34,36)/b33-23+.

What are the key properties of N-[(E)-[2-[(9-ethylcarbazol-3-yl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide?

N-[(E)-[2-[(9-ethylcarbazol-3-yl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide has a molecular weight of 505.58 g/mol, XLogP of 5.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[2-[(9-ethylcarbazol-3-yl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide is sourced from PubChem (CID 19158442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).