methyl 7-fluoro-1-[4-[methyl-[4-(4-methylpiperazin-1-yl)phenyl]sulfonylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylate

C31H30FN5O4S — CID 169185916

IUPACmethyl 7-fluoro-1-[4-[methyl-[4-(4-methylpiperazin-1-yl)phenyl]sulfonylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3cc(F)ccc32)c(-c2ccc(N(C)S(=O)(=O)c3ccc(N4CCN(C)CC4)cc3)cc2)n1
InChIInChI=1S/C31H30FN5O4S/c1-35-14-16-37(17-15-35)23-9-11-24(12-10-23)42(39,40)36(2)22-7-4-20(5-8-22)29-30-26(19-28(34-29)31(38)41-3)25-13-6-21(32)18-27(25)33-30/h4-13,18-19,33H,14-17H2,1-3H3
InChIKeyFONAWGUCSRWKLM-UHFFFAOYSA-N
MW587.68 g/mol
LogP4.89
Rot. Bonds6

About methyl 7-fluoro-1-[4-[methyl-[4-(4-methylpiperazin-1-yl)phenyl]sulfonylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylate

methyl 7-fluoro-1-[4-[methyl-[4-(4-methylpiperazin-1-yl)phenyl]sulfonylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 169185916) has the molecular formula C31H30FN5O4S and a molecular weight of 587.68 g/mol. Its IUPAC name is methyl 7-fluoro-1-[4-[methyl-[4-(4-methylpiperazin-1-yl)phenyl]sulfonylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-fluoro-1-[4-[methyl-[4-(4-methylpiperazin-1-yl)phenyl]sulfonylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID169185916
Molecular FormulaC31H30FN5O4S
Molecular Weight587.68 g/mol
Exact Mass587.20
IUPAC Namemethyl 7-fluoro-1-[4-[methyl-[4-(4-methylpiperazin-1-yl)phenyl]sulfonylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3cc(F)ccc32)c(-c2ccc(N(C)S(=O)(=O)c3ccc(N4CCN(C)CC4)cc3)cc2)n1
InChIInChI=1S/C31H30FN5O4S/c1-35-14-16-37(17-15-35)23-9-11-24(12-10-23)42(39,40)36(2)22-7-4-20(5-8-22)29-30-26(19-28(34-29)31(38)41-3)25-13-6-21(32)18-27(25)33-30/h4-13,18-19,33H,14-17H2,1-3H3
InChIKeyFONAWGUCSRWKLM-UHFFFAOYSA-N
XLogP4.89
TPSA98.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.68
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 7-fluoro-1-[4-[methyl-[4-(4-methylpiperazin-1-yl)phenyl]sulfonylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 7-fluoro-1-[4-[methyl-[4-(4-methylpiperazin-1-yl)phenyl]sulfonylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylate (CID 169185916) is methyl 7-fluoro-1-[4-[methyl-[4-(4-methylpiperazin-1-yl)phenyl]sulfonylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 7-fluoro-1-[4-[methyl-[4-(4-methylpiperazin-1-yl)phenyl]sulfonylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 7-fluoro-1-[4-[methyl-[4-(4-methylpiperazin-1-yl)phenyl]sulfonylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)c1cc2c([nH]c3cc(F)ccc32)c(-c2ccc(N(C)S(=O)(=O)c3ccc(N4CCN(C)CC4)cc3)cc2)n1.
What is the InChIKey of methyl 7-fluoro-1-[4-[methyl-[4-(4-methylpiperazin-1-yl)phenyl]sulfonylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is FONAWGUCSRWKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN5O4S/c1-35-14-16-37(17-15-35)23-9-11-24(12-10-23)42(39,40)36(2)22-7-4-20(5-8-22)29-30-26(19-28(34-29)31(38)41-3)25-13-6-21(32)18-27(25)33-30/h4-13,18-19,33H,14-17H2,1-3H3.
What are the key properties of methyl 7-fluoro-1-[4-[methyl-[4-(4-methylpiperazin-1-yl)phenyl]sulfonylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
methyl 7-fluoro-1-[4-[methyl-[4-(4-methylpiperazin-1-yl)phenyl]sulfonylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 587.68 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-fluoro-1-[4-[methyl-[4-(4-methylpiperazin-1-yl)phenyl]sulfonylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 169185916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).