2-piperidin-1-ylethyl 4-[6-[(5-fluoro-2-methylphenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate

C39H37FN4O4S — CID 58790638

IUPAC2-piperidin-1-ylethyl 4-[6-[(5-fluoro-2-methylphenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate
SMILESCc1ccc(F)cc1S(=O)(=O)N(C)c1ccc2[nH]c3ncc(-c4ccc(C(=O)OCCN5CCCCC5)cc4)c(-c4ccccc4)c3c2c1
InChIInChI=1S/C39H37FN4O4S/c1-26-11-16-30(40)23-35(26)49(46,47)43(2)31-17-18-34-32(24-31)37-36(28-9-5-3-6-10-28)33(25-41-38(37)42-34)27-12-14-29(15-13-27)39(45)48-22-21-44-19-7-4-8-20-44/h3,5-6,9-18,23-25H,4,7-8,19-22H2,1-2H3,(H,41,42)
InChIKeyYSMQQXZWAYDEOU-UHFFFAOYSA-N
MW676.81 g/mol
LogP7.97
Rot. Bonds9

About 2-piperidin-1-ylethyl 4-[6-[(5-fluoro-2-methylphenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate

2-piperidin-1-ylethyl 4-[6-[(5-fluoro-2-methylphenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate (PubChem CID 58790638) has the molecular formula C39H37FN4O4S and a molecular weight of 676.81 g/mol. Its IUPAC name is 2-piperidin-1-ylethyl 4-[6-[(5-fluoro-2-methylphenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate.

Molecular Properties

Compound Name2-piperidin-1-ylethyl 4-[6-[(5-fluoro-2-methylphenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate
PubChem CID58790638
Molecular FormulaC39H37FN4O4S
Molecular Weight676.81 g/mol
Exact Mass676.25
IUPAC Name2-piperidin-1-ylethyl 4-[6-[(5-fluoro-2-methylphenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate
SMILESCc1ccc(F)cc1S(=O)(=O)N(C)c1ccc2[nH]c3ncc(-c4ccc(C(=O)OCCN5CCCCC5)cc4)c(-c4ccccc4)c3c2c1
InChIInChI=1S/C39H37FN4O4S/c1-26-11-16-30(40)23-35(26)49(46,47)43(2)31-17-18-34-32(24-31)37-36(28-9-5-3-6-10-28)33(25-41-38(37)42-34)27-12-14-29(15-13-27)39(45)48-22-21-44-19-7-4-8-20-44/h3,5-6,9-18,23-25H,4,7-8,19-22H2,1-2H3,(H,41,42)
InChIKeyYSMQQXZWAYDEOU-UHFFFAOYSA-N
XLogP7.97
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.81
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ylethyl 4-[6-[(5-fluoro-2-methylphenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate?
The IUPAC name of 2-piperidin-1-ylethyl 4-[6-[(5-fluoro-2-methylphenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate (CID 58790638) is 2-piperidin-1-ylethyl 4-[6-[(5-fluoro-2-methylphenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate.
What is the SMILES notation for 2-piperidin-1-ylethyl 4-[6-[(5-fluoro-2-methylphenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate?
The canonical SMILES for 2-piperidin-1-ylethyl 4-[6-[(5-fluoro-2-methylphenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate is Cc1ccc(F)cc1S(=O)(=O)N(C)c1ccc2[nH]c3ncc(-c4ccc(C(=O)OCCN5CCCCC5)cc4)c(-c4ccccc4)c3c2c1.
What is the InChIKey of 2-piperidin-1-ylethyl 4-[6-[(5-fluoro-2-methylphenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate?
The InChIKey is YSMQQXZWAYDEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37FN4O4S/c1-26-11-16-30(40)23-35(26)49(46,47)43(2)31-17-18-34-32(24-31)37-36(28-9-5-3-6-10-28)33(25-41-38(37)42-34)27-12-14-29(15-13-27)39(45)48-22-21-44-19-7-4-8-20-44/h3,5-6,9-18,23-25H,4,7-8,19-22H2,1-2H3,(H,41,42).
What are the key properties of 2-piperidin-1-ylethyl 4-[6-[(5-fluoro-2-methylphenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate?
2-piperidin-1-ylethyl 4-[6-[(5-fluoro-2-methylphenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate has a molecular weight of 676.81 g/mol, XLogP of 7.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ylethyl 4-[6-[(5-fluoro-2-methylphenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate is sourced from PubChem (CID 58790638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).