prop-1-en-2-yl 8-(4-methylpiperidine-1-carbonyl)-5-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate

C30H35N3O3S — CID 89069284

About prop-1-en-2-yl 8-(4-methylpiperidine-1-carbonyl)-5-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate

prop-1-en-2-yl 8-(4-methylpiperidine-1-carbonyl)-5-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate (PubChem CID 89069284) has the molecular formula C30H35N3O3S and a molecular weight of 517.70 g/mol. Its IUPAC name is prop-1-en-2-yl 8-(4-methylpiperidine-1-carbonyl)-5-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: prop-1-en-2-yl 8-(4-methylpiperidine-1-carbonyl)-5-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
• PubChem CID: 89069284
• Molecular Formula: C30H35N3O3S
• Molecular Weight: 517.70 g/mol
• Exact Mass: 517.24
• IUPAC Name: prop-1-en-2-yl 8-(4-methylpiperidine-1-carbonyl)-5-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
• SMILES: C=C(C)OC(=O)N1CCc2c(c3cc(C(=O)N4CCC(C)CC4)ccc3n2Cc2ccc(SC)cc2)C1
• InChI: InChI=1S/C30H35N3O3S/c1-20(2)36-30(35)32-16-13-28-26(19-32)25-17-23(29(34)31-14-11-21(3)12-15-31)7-10-27(25)33(28)18-22-5-8-24(37-4)9-6-22/h5-10,17,21H,1,11-16,18-19H2,2-4H3
• InChIKey: ULQCLVOVVMUBTK-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 54.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.70
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl 8-(4-methylpiperidine-1-carbonyl)-5-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?

The IUPAC name of prop-1-en-2-yl 8-(4-methylpiperidine-1-carbonyl)-5-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate (CID 89069284) is prop-1-en-2-yl 8-(4-methylpiperidine-1-carbonyl)-5-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate.

What is the SMILES notation for prop-1-en-2-yl 8-(4-methylpiperidine-1-carbonyl)-5-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?

The canonical SMILES for prop-1-en-2-yl 8-(4-methylpiperidine-1-carbonyl)-5-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate is C=C(C)OC(=O)N1CCc2c(c3cc(C(=O)N4CCC(C)CC4)ccc3n2Cc2ccc(SC)cc2)C1.

What is the InChIKey of prop-1-en-2-yl 8-(4-methylpiperidine-1-carbonyl)-5-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?

The InChIKey is ULQCLVOVVMUBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O3S/c1-20(2)36-30(35)32-16-13-28-26(19-32)25-17-23(29(34)31-14-11-21(3)12-15-31)7-10-27(25)33(28)18-22-5-8-24(37-4)9-6-22/h5-10,17,21H,1,11-16,18-19H2,2-4H3.

What are the key properties of prop-1-en-2-yl 8-(4-methylpiperidine-1-carbonyl)-5-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?

prop-1-en-2-yl 8-(4-methylpiperidine-1-carbonyl)-5-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate has a molecular weight of 517.70 g/mol, XLogP of 6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for prop-1-en-2-yl 8-(4-methylpiperidine-1-carbonyl)-5-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate is sourced from PubChem (CID 89069284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).