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

C33H30N4O6S — CID 71527183

IUPACethyl 1-[5,8-dimethoxy-7-[(4-methylphenyl)sulfonylamino]quinolin-2-yl]-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc3c(OC)cc(NS(=O)(=O)c4ccc(C)cc4)c(OC)c3n2)c2[nH]c3ccccc3c2c1C
InChIInChI=1S/C33H30N4O6S/c1-6-43-33(38)28-19(3)27-21-9-7-8-10-23(21)34-31(27)30(36-28)24-16-15-22-26(41-4)17-25(32(42-5)29(22)35-24)37-44(39,40)20-13-11-18(2)12-14-20/h7-17,34,37H,6H2,1-5H3
InChIKeyCYONFEQXCYLSOG-UHFFFAOYSA-N
MW610.69 g/mol
LogP6.54
Rot. Bonds8

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

ethyl 1-[5,8-dimethoxy-7-[(4-methylphenyl)sulfonylamino]quinolin-2-yl]-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 71527183) has the molecular formula C33H30N4O6S and a molecular weight of 610.69 g/mol. Its IUPAC name is ethyl 1-[5,8-dimethoxy-7-[(4-methylphenyl)sulfonylamino]quinolin-2-yl]-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5,8-dimethoxy-7-[(4-methylphenyl)sulfonylamino]quinolin-2-yl]-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID71527183
Molecular FormulaC33H30N4O6S
Molecular Weight610.69 g/mol
Exact Mass610.19
IUPAC Nameethyl 1-[5,8-dimethoxy-7-[(4-methylphenyl)sulfonylamino]quinolin-2-yl]-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc3c(OC)cc(NS(=O)(=O)c4ccc(C)cc4)c(OC)c3n2)c2[nH]c3ccccc3c2c1C
InChIInChI=1S/C33H30N4O6S/c1-6-43-33(38)28-19(3)27-21-9-7-8-10-23(21)34-31(27)30(36-28)24-16-15-22-26(41-4)17-25(32(42-5)29(22)35-24)37-44(39,40)20-13-11-18(2)12-14-20/h7-17,34,37H,6H2,1-5H3
InChIKeyCYONFEQXCYLSOG-UHFFFAOYSA-N
XLogP6.54
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.69
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5,8-dimethoxy-7-[(4-methylphenyl)sulfonylamino]quinolin-2-yl]-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 1-[5,8-dimethoxy-7-[(4-methylphenyl)sulfonylamino]quinolin-2-yl]-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate (CID 71527183) is ethyl 1-[5,8-dimethoxy-7-[(4-methylphenyl)sulfonylamino]quinolin-2-yl]-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 1-[5,8-dimethoxy-7-[(4-methylphenyl)sulfonylamino]quinolin-2-yl]-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 1-[5,8-dimethoxy-7-[(4-methylphenyl)sulfonylamino]quinolin-2-yl]-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate is CCOC(=O)c1nc(-c2ccc3c(OC)cc(NS(=O)(=O)c4ccc(C)cc4)c(OC)c3n2)c2[nH]c3ccccc3c2c1C.
What is the InChIKey of ethyl 1-[5,8-dimethoxy-7-[(4-methylphenyl)sulfonylamino]quinolin-2-yl]-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is CYONFEQXCYLSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O6S/c1-6-43-33(38)28-19(3)27-21-9-7-8-10-23(21)34-31(27)30(36-28)24-16-15-22-26(41-4)17-25(32(42-5)29(22)35-24)37-44(39,40)20-13-11-18(2)12-14-20/h7-17,34,37H,6H2,1-5H3.
What are the key properties of ethyl 1-[5,8-dimethoxy-7-[(4-methylphenyl)sulfonylamino]quinolin-2-yl]-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate?
ethyl 1-[5,8-dimethoxy-7-[(4-methylphenyl)sulfonylamino]quinolin-2-yl]-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 610.69 g/mol, XLogP of 6.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5,8-dimethoxy-7-[(4-methylphenyl)sulfonylamino]quinolin-2-yl]-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 71527183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).