3-(dimethylamino)propyl 4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate

C36H33FN4O4S — CID 58790575

IUPAC3-(dimethylamino)propyl 4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate
SMILESCN(C)CCCOC(=O)c1ccc(-c2cnc3[nH]c4ccc(N(C)S(=O)(=O)c5ccccc5F)cc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C36H33FN4O4S/c1-40(2)20-9-21-45-36(42)26-16-14-24(15-17-26)29-23-38-35-34(33(29)25-10-5-4-6-11-25)28-22-27(18-19-31(28)39-35)41(3)46(43,44)32-13-8-7-12-30(32)37/h4-8,10-19,22-23H,9,20-21H2,1-3H3,(H,38,39)
InChIKeyDFSPSKMHTLHWBA-UHFFFAOYSA-N
MW636.75 g/mol
LogP7.12
Rot. Bonds10

About 3-(dimethylamino)propyl 4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate

3-(dimethylamino)propyl 4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate (PubChem CID 58790575) has the molecular formula C36H33FN4O4S and a molecular weight of 636.75 g/mol. Its IUPAC name is 3-(dimethylamino)propyl 4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate.

Molecular Properties

Compound Name3-(dimethylamino)propyl 4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate
PubChem CID58790575
Molecular FormulaC36H33FN4O4S
Molecular Weight636.75 g/mol
Exact Mass636.22
IUPAC Name3-(dimethylamino)propyl 4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate
SMILESCN(C)CCCOC(=O)c1ccc(-c2cnc3[nH]c4ccc(N(C)S(=O)(=O)c5ccccc5F)cc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C36H33FN4O4S/c1-40(2)20-9-21-45-36(42)26-16-14-24(15-17-26)29-23-38-35-34(33(29)25-10-5-4-6-11-25)28-22-27(18-19-31(28)39-35)41(3)46(43,44)32-13-8-7-12-30(32)37/h4-8,10-19,22-23H,9,20-21H2,1-3H3,(H,38,39)
InChIKeyDFSPSKMHTLHWBA-UHFFFAOYSA-N
XLogP7.12
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.75
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl 4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate?
The IUPAC name of 3-(dimethylamino)propyl 4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate (CID 58790575) is 3-(dimethylamino)propyl 4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate.
What is the SMILES notation for 3-(dimethylamino)propyl 4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate?
The canonical SMILES for 3-(dimethylamino)propyl 4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate is CN(C)CCCOC(=O)c1ccc(-c2cnc3[nH]c4ccc(N(C)S(=O)(=O)c5ccccc5F)cc4c3c2-c2ccccc2)cc1.
What is the InChIKey of 3-(dimethylamino)propyl 4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate?
The InChIKey is DFSPSKMHTLHWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33FN4O4S/c1-40(2)20-9-21-45-36(42)26-16-14-24(15-17-26)29-23-38-35-34(33(29)25-10-5-4-6-11-25)28-22-27(18-19-31(28)39-35)41(3)46(43,44)32-13-8-7-12-30(32)37/h4-8,10-19,22-23H,9,20-21H2,1-3H3,(H,38,39).
What are the key properties of 3-(dimethylamino)propyl 4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate?
3-(dimethylamino)propyl 4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate has a molecular weight of 636.75 g/mol, XLogP of 7.12, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl 4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate is sourced from PubChem (CID 58790575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).