tert-butyl 5-(4-methylphenyl)sulfonyl-7-[4-(5-methyl-2-pyridinyl)-2-oxo-1-pyridinyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate

C34H34N4O5S — CID 90292401

About tert-butyl 5-(4-methylphenyl)sulfonyl-7-[4-(5-methyl-2-pyridinyl)-2-oxo-1-pyridinyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate

tert-butyl 5-(4-methylphenyl)sulfonyl-7-[4-(5-methyl-2-pyridinyl)-2-oxo-1-pyridinyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate (PubChem CID 90292401) has the molecular formula C34H34N4O5S and a molecular weight of 610.74 g/mol. Its IUPAC name is tert-butyl 5-(4-methylphenyl)sulfonyl-7-[4-(5-methyl-2-pyridinyl)-2-oxo-1-pyridinyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-(4-methylphenyl)sulfonyl-7-[4-(5-methyl-2-pyridinyl)-2-oxo-1-pyridinyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
• PubChem CID: 90292401
• Molecular Formula: C34H34N4O5S
• Molecular Weight: 610.74 g/mol
• Exact Mass: 610.22
• IUPAC Name: tert-butyl 5-(4-methylphenyl)sulfonyl-7-[4-(5-methyl-2-pyridinyl)-2-oxo-1-pyridinyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
• SMILES: Cc1ccc(S(=O)(=O)n2c3c(c4ccc(-n5ccc(-c6ccc(C)cn6)cc5=O)cc42)CN(C(=O)OC(C)(C)C)CC3)cc1
• InChI: InChI=1S/C34H34N4O5S/c1-22-6-10-26(11-7-22)44(41,42)38-30-15-16-36(33(40)43-34(3,4)5)21-28(30)27-12-9-25(19-31(27)38)37-17-14-24(18-32(37)39)29-13-8-23(2)20-35-29/h6-14,17-20H,15-16,21H2,1-5H3
• InChIKey: DQCYEXRXVNYXSX-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 103.50 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.74
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4-methylphenyl)sulfonyl-7-[4-(5-methyl-2-pyridinyl)-2-oxo-1-pyridinyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?

The IUPAC name of tert-butyl 5-(4-methylphenyl)sulfonyl-7-[4-(5-methyl-2-pyridinyl)-2-oxo-1-pyridinyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate (CID 90292401) is tert-butyl 5-(4-methylphenyl)sulfonyl-7-[4-(5-methyl-2-pyridinyl)-2-oxo-1-pyridinyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate.

What is the SMILES notation for tert-butyl 5-(4-methylphenyl)sulfonyl-7-[4-(5-methyl-2-pyridinyl)-2-oxo-1-pyridinyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?

The canonical SMILES for tert-butyl 5-(4-methylphenyl)sulfonyl-7-[4-(5-methyl-2-pyridinyl)-2-oxo-1-pyridinyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate is Cc1ccc(S(=O)(=O)n2c3c(c4ccc(-n5ccc(-c6ccc(C)cn6)cc5=O)cc42)CN(C(=O)OC(C)(C)C)CC3)cc1.

What is the InChIKey of tert-butyl 5-(4-methylphenyl)sulfonyl-7-[4-(5-methyl-2-pyridinyl)-2-oxo-1-pyridinyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?

The InChIKey is DQCYEXRXVNYXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O5S/c1-22-6-10-26(11-7-22)44(41,42)38-30-15-16-36(33(40)43-34(3,4)5)21-28(30)27-12-9-25(19-31(27)38)37-17-14-24(18-32(37)39)29-13-8-23(2)20-35-29/h6-14,17-20H,15-16,21H2,1-5H3.

What are the key properties of tert-butyl 5-(4-methylphenyl)sulfonyl-7-[4-(5-methyl-2-pyridinyl)-2-oxo-1-pyridinyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?

tert-butyl 5-(4-methylphenyl)sulfonyl-7-[4-(5-methyl-2-pyridinyl)-2-oxo-1-pyridinyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate has a molecular weight of 610.74 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-(4-methylphenyl)sulfonyl-7-[4-(5-methyl-2-pyridinyl)-2-oxo-1-pyridinyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate is sourced from PubChem (CID 90292401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).