methyl 3-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]thiophene-2-carboxylate

C22H24N2O3S — CID 110502035

About methyl 3-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]thiophene-2-carboxylate

methyl 3-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]thiophene-2-carboxylate (PubChem CID 110502035) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is methyl 3-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]thiophene-2-carboxylate
• PubChem CID: 110502035
• Molecular Formula: C22H24N2O3S
• Molecular Weight: 396.51 g/mol
• Exact Mass: 396.15
• IUPAC Name: methyl 3-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]thiophene-2-carboxylate
• SMILES: C=CCn1c(C(=O)Nc2ccsc2C(=O)OC)c(C)c2cc(C(C)C)ccc21
• InChI: InChI=1S/C22H24N2O3S/c1-6-10-24-18-8-7-15(13(2)3)12-16(18)14(4)19(24)21(25)23-17-9-11-28-20(17)22(26)27-5/h6-9,11-13H,1,10H2,2-5H3,(H,23,25)
• InChIKey: JUXLBGPDBZFAQV-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 60.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.51
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 methyl 3-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]thiophene-2-carboxylate?

The IUPAC name of methyl 3-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]thiophene-2-carboxylate (CID 110502035) is methyl 3-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]thiophene-2-carboxylate.

What is the SMILES notation for methyl 3-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]thiophene-2-carboxylate?

The canonical SMILES for methyl 3-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]thiophene-2-carboxylate is C=CCn1c(C(=O)Nc2ccsc2C(=O)OC)c(C)c2cc(C(C)C)ccc21.

What is the InChIKey of methyl 3-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]thiophene-2-carboxylate?

The InChIKey is JUXLBGPDBZFAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-6-10-24-18-8-7-15(13(2)3)12-16(18)14(4)19(24)21(25)23-17-9-11-28-20(17)22(26)27-5/h6-9,11-13H,1,10H2,2-5H3,(H,23,25).

What are the key properties of methyl 3-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]thiophene-2-carboxylate?

methyl 3-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]thiophene-2-carboxylate has a molecular weight of 396.51 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 110502035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).