N-[(2-hydroxy-5-nitrophenyl)methyl]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide

C21H21N3O4 — CID 46430192

About N-[(2-hydroxy-5-nitrophenyl)methyl]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide

N-[(2-hydroxy-5-nitrophenyl)methyl]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide (PubChem CID 46430192) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-[(2-hydroxy-5-nitrophenyl)methyl]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2-hydroxy-5-nitrophenyl)methyl]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
• PubChem CID: 46430192
• Molecular Formula: C21H21N3O4
• Molecular Weight: 379.42 g/mol
• Exact Mass: 379.15
• IUPAC Name: N-[(2-hydroxy-5-nitrophenyl)methyl]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
• SMILES: CC1CCc2[nH]c3c(C(=O)NCc4cc([N+](=O)[O-])ccc4O)cccc3c2C1
• InChI: InChI=1S/C21H21N3O4/c1-12-5-7-18-17(9-12)15-3-2-4-16(20(15)23-18)21(26)22-11-13-10-14(24(27)28)6-8-19(13)25/h2-4,6,8,10,12,23,25H,5,7,9,11H2,1H3,(H,22,26)
• InChIKey: LKEWYLWNNYCZJI-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 108.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.42
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-5-nitrophenyl)methyl]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide?

The IUPAC name of N-[(2-hydroxy-5-nitrophenyl)methyl]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide (CID 46430192) is N-[(2-hydroxy-5-nitrophenyl)methyl]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide.

What is the SMILES notation for N-[(2-hydroxy-5-nitrophenyl)methyl]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide?

The canonical SMILES for N-[(2-hydroxy-5-nitrophenyl)methyl]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide is CC1CCc2[nH]c3c(C(=O)NCc4cc([N+](=O)[O-])ccc4O)cccc3c2C1.

What is the InChIKey of N-[(2-hydroxy-5-nitrophenyl)methyl]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide?

The InChIKey is LKEWYLWNNYCZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-12-5-7-18-17(9-12)15-3-2-4-16(20(15)23-18)21(26)22-11-13-10-14(24(27)28)6-8-19(13)25/h2-4,6,8,10,12,23,25H,5,7,9,11H2,1H3,(H,22,26).

What are the key properties of N-[(2-hydroxy-5-nitrophenyl)methyl]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide?

N-[(2-hydroxy-5-nitrophenyl)methyl]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide has a molecular weight of 379.42 g/mol, XLogP of 3.84, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-hydroxy-5-nitrophenyl)methyl]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide is sourced from PubChem (CID 46430192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).