N-[(E)-[4-(2-phenylethoxy)phenyl]methylideneamino]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide

C28H27N3O2 — CID 110338861

About N-[(E)-[4-(2-phenylethoxy)phenyl]methylideneamino]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide

N-[(E)-[4-(2-phenylethoxy)phenyl]methylideneamino]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide (PubChem CID 110338861) has the molecular formula C28H27N3O2 and a molecular weight of 437.54 g/mol. Its IUPAC name is N-[(E)-[4-(2-phenylethoxy)phenyl]methylideneamino]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[4-(2-phenylethoxy)phenyl]methylideneamino]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
• PubChem CID: 110338861
• Molecular Formula: C28H27N3O2
• Molecular Weight: 437.54 g/mol
• Exact Mass: 437.21
• IUPAC Name: N-[(E)-[4-(2-phenylethoxy)phenyl]methylideneamino]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
• SMILES: O=C(N/N=C/c1ccc(OCCc2ccccc2)cc1)c1ccc2[nH]c3c(c2c1)CCCC3
• InChI: InChI=1S/C28H27N3O2/c32-28(22-12-15-27-25(18-22)24-8-4-5-9-26(24)30-27)31-29-19-21-10-13-23(14-11-21)33-17-16-20-6-2-1-3-7-20/h1-3,6-7,10-15,18-19,30H,4-5,8-9,16-17H2,(H,31,32)/b29-19+
• InChIKey: MIXWMAFBUPEVPY-VUTHCHCSSA-N
• XLogP: 5.43
• TPSA: 66.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.54
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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)-[4-(2-phenylethoxy)phenyl]methylideneamino]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide?

The IUPAC name of N-[(E)-[4-(2-phenylethoxy)phenyl]methylideneamino]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide (CID 110338861) is N-[(E)-[4-(2-phenylethoxy)phenyl]methylideneamino]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide.

What is the SMILES notation for N-[(E)-[4-(2-phenylethoxy)phenyl]methylideneamino]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide?

The canonical SMILES for N-[(E)-[4-(2-phenylethoxy)phenyl]methylideneamino]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide is O=C(N/N=C/c1ccc(OCCc2ccccc2)cc1)c1ccc2[nH]c3c(c2c1)CCCC3.

What is the InChIKey of N-[(E)-[4-(2-phenylethoxy)phenyl]methylideneamino]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide?

The InChIKey is MIXWMAFBUPEVPY-VUTHCHCSSA-N. The full InChI is InChI=1S/C28H27N3O2/c32-28(22-12-15-27-25(18-22)24-8-4-5-9-26(24)30-27)31-29-19-21-10-13-23(14-11-21)33-17-16-20-6-2-1-3-7-20/h1-3,6-7,10-15,18-19,30H,4-5,8-9,16-17H2,(H,31,32)/b29-19+.

What are the key properties of N-[(E)-[4-(2-phenylethoxy)phenyl]methylideneamino]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide?

N-[(E)-[4-(2-phenylethoxy)phenyl]methylideneamino]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide has a molecular weight of 437.54 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[4-(2-phenylethoxy)phenyl]methylideneamino]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide is sourced from PubChem (CID 110338861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).