4-[3-[ethenylsulfanyl(methyl)amino]-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide

C26H31N3O2S — CID 146208468

About 4-[3-[ethenylsulfanyl(methyl)amino]-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide

4-[3-[ethenylsulfanyl(methyl)amino]-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide (PubChem CID 146208468) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is 4-[3-[ethenylsulfanyl(methyl)amino]-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide.

Molecular Properties

• Compound Name: 4-[3-[ethenylsulfanyl(methyl)amino]-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
• PubChem CID: 146208468
• Molecular Formula: C26H31N3O2S
• Molecular Weight: 449.62 g/mol
• Exact Mass: 449.21
• IUPAC Name: 4-[3-[ethenylsulfanyl(methyl)amino]-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
• SMILES: C=CSN(C)c1cccc(-c2ccc(C(N)=O)c3[nH]c4c(c23)CCC(C(C)(C)O)C4)c1C
• InChI: InChI=1S/C26H31N3O2S/c1-6-32-29(5)22-9-7-8-17(15(22)2)18-12-13-20(25(27)30)24-23(18)19-11-10-16(26(3,4)31)14-21(19)28-24/h6-9,12-13,16,28,31H,1,10-11,14H2,2-5H3,(H2,27,30)
• InChIKey: XXEMTQUFENXOHA-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 82.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.62
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[ethenylsulfanyl(methyl)amino]-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide?

The IUPAC name of 4-[3-[ethenylsulfanyl(methyl)amino]-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide (CID 146208468) is 4-[3-[ethenylsulfanyl(methyl)amino]-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide.

What is the SMILES notation for 4-[3-[ethenylsulfanyl(methyl)amino]-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide?

The canonical SMILES for 4-[3-[ethenylsulfanyl(methyl)amino]-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide is C=CSN(C)c1cccc(-c2ccc(C(N)=O)c3[nH]c4c(c23)CCC(C(C)(C)O)C4)c1C.

What is the InChIKey of 4-[3-[ethenylsulfanyl(methyl)amino]-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide?

The InChIKey is XXEMTQUFENXOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2S/c1-6-32-29(5)22-9-7-8-17(15(22)2)18-12-13-20(25(27)30)24-23(18)19-11-10-16(26(3,4)31)14-21(19)28-24/h6-9,12-13,16,28,31H,1,10-11,14H2,2-5H3,(H2,27,30).

What are the key properties of 4-[3-[ethenylsulfanyl(methyl)amino]-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide?

4-[3-[ethenylsulfanyl(methyl)amino]-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide has a molecular weight of 449.62 g/mol, XLogP of 5.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[ethenylsulfanyl(methyl)amino]-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide is sourced from PubChem (CID 146208468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).