3-methyl-N-(3-nitrophenyl)-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide

C22H23N3O3 — CID 110501964

About 3-methyl-N-(3-nitrophenyl)-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide

3-methyl-N-(3-nitrophenyl)-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide (PubChem CID 110501964) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 3-methyl-N-(3-nitrophenyl)-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide.

Molecular Properties

• Compound Name: 3-methyl-N-(3-nitrophenyl)-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
• PubChem CID: 110501964
• Molecular Formula: C22H23N3O3
• Molecular Weight: 377.44 g/mol
• Exact Mass: 377.17
• IUPAC Name: 3-methyl-N-(3-nitrophenyl)-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
• SMILES: C=CCn1c(C(=O)Nc2cccc([N+](=O)[O-])c2)c(C)c2cc(C(C)C)ccc21
• InChI: InChI=1S/C22H23N3O3/c1-5-11-24-20-10-9-16(14(2)3)12-19(20)15(4)21(24)22(26)23-17-7-6-8-18(13-17)25(27)28/h5-10,12-14H,1,11H2,2-4H3,(H,23,26)
• InChIKey: VRDCDWQKYBELKK-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 77.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	377.44
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 3-methyl-N-(3-nitrophenyl)-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide?

The IUPAC name of 3-methyl-N-(3-nitrophenyl)-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide (CID 110501964) is 3-methyl-N-(3-nitrophenyl)-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide.

What is the SMILES notation for 3-methyl-N-(3-nitrophenyl)-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide?

The canonical SMILES for 3-methyl-N-(3-nitrophenyl)-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide is C=CCn1c(C(=O)Nc2cccc([N+](=O)[O-])c2)c(C)c2cc(C(C)C)ccc21.

What is the InChIKey of 3-methyl-N-(3-nitrophenyl)-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide?

The InChIKey is VRDCDWQKYBELKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-5-11-24-20-10-9-16(14(2)3)12-19(20)15(4)21(24)22(26)23-17-7-6-8-18(13-17)25(27)28/h5-10,12-14H,1,11H2,2-4H3,(H,23,26).

What are the key properties of 3-methyl-N-(3-nitrophenyl)-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide?

3-methyl-N-(3-nitrophenyl)-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide has a molecular weight of 377.44 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-(3-nitrophenyl)-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide is sourced from PubChem (CID 110501964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).