methyl 4-[4-(2-fluorophenyl)-6-(thiophen-2-ylsulfonylamino)-9H-pyrido[2,3-b]indol-3-yl]benzoate

C29H20FN3O4S2 — CID 11999520

IUPACmethyl 4-[4-(2-fluorophenyl)-6-(thiophen-2-ylsulfonylamino)-9H-pyrido[2,3-b]indol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cnc3[nH]c4ccc(NS(=O)(=O)c5cccs5)cc4c3c2-c2ccccc2F)cc1
InChIInChI=1S/C29H20FN3O4S2/c1-37-29(34)18-10-8-17(9-11-18)22-16-31-28-27(26(22)20-5-2-3-6-23(20)30)21-15-19(12-13-24(21)32-28)33-39(35,36)25-7-4-14-38-25/h2-16,33H,1H3,(H,31,32)
InChIKeyNISCFFHWJRKCDN-UHFFFAOYSA-N
MW557.63 g/mol
LogP6.84
Rot. Bonds6

About methyl 4-[4-(2-fluorophenyl)-6-(thiophen-2-ylsulfonylamino)-9H-pyrido[2,3-b]indol-3-yl]benzoate

methyl 4-[4-(2-fluorophenyl)-6-(thiophen-2-ylsulfonylamino)-9H-pyrido[2,3-b]indol-3-yl]benzoate (PubChem CID 11999520) has the molecular formula C29H20FN3O4S2 and a molecular weight of 557.63 g/mol. Its IUPAC name is methyl 4-[4-(2-fluorophenyl)-6-(thiophen-2-ylsulfonylamino)-9H-pyrido[2,3-b]indol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(2-fluorophenyl)-6-(thiophen-2-ylsulfonylamino)-9H-pyrido[2,3-b]indol-3-yl]benzoate
PubChem CID11999520
Molecular FormulaC29H20FN3O4S2
Molecular Weight557.63 g/mol
Exact Mass557.09
IUPAC Namemethyl 4-[4-(2-fluorophenyl)-6-(thiophen-2-ylsulfonylamino)-9H-pyrido[2,3-b]indol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cnc3[nH]c4ccc(NS(=O)(=O)c5cccs5)cc4c3c2-c2ccccc2F)cc1
InChIInChI=1S/C29H20FN3O4S2/c1-37-29(34)18-10-8-17(9-11-18)22-16-31-28-27(26(22)20-5-2-3-6-23(20)30)21-15-19(12-13-24(21)32-28)33-39(35,36)25-7-4-14-38-25/h2-16,33H,1H3,(H,31,32)
InChIKeyNISCFFHWJRKCDN-UHFFFAOYSA-N
XLogP6.84
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.63
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2-fluorophenyl)-6-(thiophen-2-ylsulfonylamino)-9H-pyrido[2,3-b]indol-3-yl]benzoate?
The IUPAC name of methyl 4-[4-(2-fluorophenyl)-6-(thiophen-2-ylsulfonylamino)-9H-pyrido[2,3-b]indol-3-yl]benzoate (CID 11999520) is methyl 4-[4-(2-fluorophenyl)-6-(thiophen-2-ylsulfonylamino)-9H-pyrido[2,3-b]indol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[4-(2-fluorophenyl)-6-(thiophen-2-ylsulfonylamino)-9H-pyrido[2,3-b]indol-3-yl]benzoate?
The canonical SMILES for methyl 4-[4-(2-fluorophenyl)-6-(thiophen-2-ylsulfonylamino)-9H-pyrido[2,3-b]indol-3-yl]benzoate is COC(=O)c1ccc(-c2cnc3[nH]c4ccc(NS(=O)(=O)c5cccs5)cc4c3c2-c2ccccc2F)cc1.
What is the InChIKey of methyl 4-[4-(2-fluorophenyl)-6-(thiophen-2-ylsulfonylamino)-9H-pyrido[2,3-b]indol-3-yl]benzoate?
The InChIKey is NISCFFHWJRKCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20FN3O4S2/c1-37-29(34)18-10-8-17(9-11-18)22-16-31-28-27(26(22)20-5-2-3-6-23(20)30)21-15-19(12-13-24(21)32-28)33-39(35,36)25-7-4-14-38-25/h2-16,33H,1H3,(H,31,32).
What are the key properties of methyl 4-[4-(2-fluorophenyl)-6-(thiophen-2-ylsulfonylamino)-9H-pyrido[2,3-b]indol-3-yl]benzoate?
methyl 4-[4-(2-fluorophenyl)-6-(thiophen-2-ylsulfonylamino)-9H-pyrido[2,3-b]indol-3-yl]benzoate has a molecular weight of 557.63 g/mol, XLogP of 6.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2-fluorophenyl)-6-(thiophen-2-ylsulfonylamino)-9H-pyrido[2,3-b]indol-3-yl]benzoate is sourced from PubChem (CID 11999520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).