N-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide

C28H31N3OS — CID 110503859

About N-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide

N-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide (PubChem CID 110503859) has the molecular formula C28H31N3OS and a molecular weight of 457.64 g/mol. Its IUPAC name is N-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
• PubChem CID: 110503859
• Molecular Formula: C28H31N3OS
• Molecular Weight: 457.64 g/mol
• Exact Mass: 457.22
• IUPAC Name: N-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
• SMILES: C=CCn1c(C(=O)Nc2nc(-c3ccc(C)c(C)c3)c(C)s2)c(C)c2cc(C(C)C)ccc21
• InChI: InChI=1S/C28H31N3OS/c1-8-13-31-24-12-11-21(16(2)3)15-23(24)19(6)26(31)27(32)30-28-29-25(20(7)33-28)22-10-9-17(4)18(5)14-22/h8-12,14-16H,1,13H2,2-7H3,(H,29,30,32)
• InChIKey: HGBVUDUKHSSZCW-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.64
LogP ≤ 5	7.56
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'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide?

The IUPAC name of N-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide (CID 110503859) is N-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide.

What is the SMILES notation for N-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide?

The canonical SMILES for N-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide is C=CCn1c(C(=O)Nc2nc(-c3ccc(C)c(C)c3)c(C)s2)c(C)c2cc(C(C)C)ccc21.

What is the InChIKey of N-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide?

The InChIKey is HGBVUDUKHSSZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3OS/c1-8-13-31-24-12-11-21(16(2)3)15-23(24)19(6)26(31)27(32)30-28-29-25(20(7)33-28)22-10-9-17(4)18(5)14-22/h8-12,14-16H,1,13H2,2-7H3,(H,29,30,32).

What are the key properties of N-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide?

N-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide has a molecular weight of 457.64 g/mol, XLogP of 7.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide is sourced from PubChem (CID 110503859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).