methyl 1-[5,8-dimethoxy-7-[(4-methylphenyl)sulfonylamino]quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate

C31H26N4O6S — CID 71527184

IUPACmethyl 1-[5,8-dimethoxy-7-[(4-methylphenyl)sulfonylamino]quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc3c(OC)cc(NS(=O)(=O)c4ccc(C)cc4)c(OC)c3n2)n1
InChIInChI=1S/C31H26N4O6S/c1-17-9-11-18(12-10-17)42(37,38)35-24-16-26(39-2)20-13-14-23(33-28(20)30(24)40-3)29-27-21(15-25(34-29)31(36)41-4)19-7-5-6-8-22(19)32-27/h5-16,32,35H,1-4H3
InChIKeyIULSQUGKRADNSU-UHFFFAOYSA-N
MW582.64 g/mol
LogP5.84
Rot. Bonds7

About methyl 1-[5,8-dimethoxy-7-[(4-methylphenyl)sulfonylamino]quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate

methyl 1-[5,8-dimethoxy-7-[(4-methylphenyl)sulfonylamino]quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 71527184) has the molecular formula C31H26N4O6S and a molecular weight of 582.64 g/mol. Its IUPAC name is methyl 1-[5,8-dimethoxy-7-[(4-methylphenyl)sulfonylamino]quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5,8-dimethoxy-7-[(4-methylphenyl)sulfonylamino]quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID71527184
Molecular FormulaC31H26N4O6S
Molecular Weight582.64 g/mol
Exact Mass582.16
IUPAC Namemethyl 1-[5,8-dimethoxy-7-[(4-methylphenyl)sulfonylamino]quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc3c(OC)cc(NS(=O)(=O)c4ccc(C)cc4)c(OC)c3n2)n1
InChIInChI=1S/C31H26N4O6S/c1-17-9-11-18(12-10-17)42(37,38)35-24-16-26(39-2)20-13-14-23(33-28(20)30(24)40-3)29-27-21(15-25(34-29)31(36)41-4)19-7-5-6-8-22(19)32-27/h5-16,32,35H,1-4H3
InChIKeyIULSQUGKRADNSU-UHFFFAOYSA-N
XLogP5.84
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.64
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 1-[5,8-dimethoxy-7-[(4-methylphenyl)sulfonylamino]quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[5,8-dimethoxy-7-[(4-methylphenyl)sulfonylamino]quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 1-[5,8-dimethoxy-7-[(4-methylphenyl)sulfonylamino]quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate (CID 71527184) is methyl 1-[5,8-dimethoxy-7-[(4-methylphenyl)sulfonylamino]quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[5,8-dimethoxy-7-[(4-methylphenyl)sulfonylamino]quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 1-[5,8-dimethoxy-7-[(4-methylphenyl)sulfonylamino]quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc3c(OC)cc(NS(=O)(=O)c4ccc(C)cc4)c(OC)c3n2)n1.
What is the InChIKey of methyl 1-[5,8-dimethoxy-7-[(4-methylphenyl)sulfonylamino]quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is IULSQUGKRADNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O6S/c1-17-9-11-18(12-10-17)42(37,38)35-24-16-26(39-2)20-13-14-23(33-28(20)30(24)40-3)29-27-21(15-25(34-29)31(36)41-4)19-7-5-6-8-22(19)32-27/h5-16,32,35H,1-4H3.
What are the key properties of methyl 1-[5,8-dimethoxy-7-[(4-methylphenyl)sulfonylamino]quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate?
methyl 1-[5,8-dimethoxy-7-[(4-methylphenyl)sulfonylamino]quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 582.64 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5,8-dimethoxy-7-[(4-methylphenyl)sulfonylamino]quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 71527184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).