tert-butyl 9-benzylsulfonyl-7-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1-pyridinyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate

C35H32F3N3O5S — CID 141242572

About tert-butyl 9-benzylsulfonyl-7-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1-pyridinyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate

tert-butyl 9-benzylsulfonyl-7-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1-pyridinyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate (PubChem CID 141242572) has the molecular formula C35H32F3N3O5S and a molecular weight of 663.72 g/mol. Its IUPAC name is tert-butyl 9-benzylsulfonyl-7-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1-pyridinyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 9-benzylsulfonyl-7-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1-pyridinyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 141242572
• Molecular Formula: C35H32F3N3O5S
• Molecular Weight: 663.72 g/mol
• Exact Mass: 663.20
• IUPAC Name: tert-butyl 9-benzylsulfonyl-7-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1-pyridinyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCc2c(n(S(=O)(=O)Cc3ccccc3)c3cc(-n4ccc(-c5ccc(C(F)(F)F)cc5)cc4=O)ccc23)C1
• InChI: InChI=1S/C35H32F3N3O5S/c1-34(2,3)46-33(43)39-17-16-29-28-14-13-27(20-30(28)41(31(29)21-39)47(44,45)22-23-7-5-4-6-8-23)40-18-15-25(19-32(40)42)24-9-11-26(12-10-24)35(36,37)38/h4-15,18-20H,16-17,21-22H2,1-3H3
• InChIKey: IYLJOFDFZDXATP-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 90.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.72
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-benzylsulfonyl-7-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1-pyridinyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of tert-butyl 9-benzylsulfonyl-7-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1-pyridinyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate (CID 141242572) is tert-butyl 9-benzylsulfonyl-7-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1-pyridinyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for tert-butyl 9-benzylsulfonyl-7-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1-pyridinyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for tert-butyl 9-benzylsulfonyl-7-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1-pyridinyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate is CC(C)(C)OC(=O)N1CCc2c(n(S(=O)(=O)Cc3ccccc3)c3cc(-n4ccc(-c5ccc(C(F)(F)F)cc5)cc4=O)ccc23)C1.

What is the InChIKey of tert-butyl 9-benzylsulfonyl-7-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1-pyridinyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate?

The InChIKey is IYLJOFDFZDXATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F3N3O5S/c1-34(2,3)46-33(43)39-17-16-29-28-14-13-27(20-30(28)41(31(29)21-39)47(44,45)22-23-7-5-4-6-8-23)40-18-15-25(19-32(40)42)24-9-11-26(12-10-24)35(36,37)38/h4-15,18-20H,16-17,21-22H2,1-3H3.

What are the key properties of tert-butyl 9-benzylsulfonyl-7-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1-pyridinyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate?

tert-butyl 9-benzylsulfonyl-7-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1-pyridinyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate has a molecular weight of 663.72 g/mol, XLogP of 7.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 9-benzylsulfonyl-7-[2-oxo-4-[4-(trifluoromethyl)phenyl]-1-pyridinyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 141242572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).