methyl 1-(5,8-dimethoxy-7-nitroquinolin-2-yl)-4-methyl-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole-3-carboxylate

C32H26N4O8S — CID 50936666

IUPACmethyl 1-(5,8-dimethoxy-7-nitroquinolin-2-yl)-4-methyl-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1nc(-c2ccc3c(OC)cc([N+](=O)[O-])c(OC)c3n2)c2c(c1C)c1ccccc1n2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C32H26N4O8S/c1-17-10-12-19(13-11-17)45(40,41)35-23-9-7-6-8-20(23)26-18(2)27(32(37)44-5)34-29(30(26)35)22-15-14-21-25(42-3)16-24(36(38)39)31(43-4)28(21)33-22/h6-16H,1-5H3
InChIKeyYJXKHTVFTQCFGF-UHFFFAOYSA-N
MW626.65 g/mol
LogP5.97
Rot. Bonds7

About methyl 1-(5,8-dimethoxy-7-nitroquinolin-2-yl)-4-methyl-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole-3-carboxylate

methyl 1-(5,8-dimethoxy-7-nitroquinolin-2-yl)-4-methyl-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole-3-carboxylate (PubChem CID 50936666) has the molecular formula C32H26N4O8S and a molecular weight of 626.65 g/mol. Its IUPAC name is methyl 1-(5,8-dimethoxy-7-nitroquinolin-2-yl)-4-methyl-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5,8-dimethoxy-7-nitroquinolin-2-yl)-4-methyl-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole-3-carboxylate
PubChem CID50936666
Molecular FormulaC32H26N4O8S
Molecular Weight626.65 g/mol
Exact Mass626.15
IUPAC Namemethyl 1-(5,8-dimethoxy-7-nitroquinolin-2-yl)-4-methyl-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1nc(-c2ccc3c(OC)cc([N+](=O)[O-])c(OC)c3n2)c2c(c1C)c1ccccc1n2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C32H26N4O8S/c1-17-10-12-19(13-11-17)45(40,41)35-23-9-7-6-8-20(23)26-18(2)27(32(37)44-5)34-29(30(26)35)22-15-14-21-25(42-3)16-24(36(38)39)31(43-4)28(21)33-22/h6-16H,1-5H3
InChIKeyYJXKHTVFTQCFGF-UHFFFAOYSA-N
XLogP5.97
TPSA152.75 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500626.65
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(5,8-dimethoxy-7-nitroquinolin-2-yl)-4-methyl-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 1-(5,8-dimethoxy-7-nitroquinolin-2-yl)-4-methyl-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole-3-carboxylate (CID 50936666) is methyl 1-(5,8-dimethoxy-7-nitroquinolin-2-yl)-4-methyl-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 1-(5,8-dimethoxy-7-nitroquinolin-2-yl)-4-methyl-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 1-(5,8-dimethoxy-7-nitroquinolin-2-yl)-4-methyl-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole-3-carboxylate is COC(=O)c1nc(-c2ccc3c(OC)cc([N+](=O)[O-])c(OC)c3n2)c2c(c1C)c1ccccc1n2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 1-(5,8-dimethoxy-7-nitroquinolin-2-yl)-4-methyl-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole-3-carboxylate?
The InChIKey is YJXKHTVFTQCFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N4O8S/c1-17-10-12-19(13-11-17)45(40,41)35-23-9-7-6-8-20(23)26-18(2)27(32(37)44-5)34-29(30(26)35)22-15-14-21-25(42-3)16-24(36(38)39)31(43-4)28(21)33-22/h6-16H,1-5H3.
What are the key properties of methyl 1-(5,8-dimethoxy-7-nitroquinolin-2-yl)-4-methyl-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole-3-carboxylate?
methyl 1-(5,8-dimethoxy-7-nitroquinolin-2-yl)-4-methyl-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole-3-carboxylate has a molecular weight of 626.65 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5,8-dimethoxy-7-nitroquinolin-2-yl)-4-methyl-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 50936666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).