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

C39H34N4O7S2 — CID 45028690

IUPACmethyl 1-[7-[bis-(4-methylphenyl)sulfonylamino]-4-ethyl-3-(hydroxymethyl)quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCc1c(CO)c(-c2nc(C(=O)OC)cc3c2[nH]c2ccccc23)nc2cc(N(S(=O)(=O)c3ccc(C)cc3)S(=O)(=O)c3ccc(C)cc3)ccc12
InChIInChI=1S/C39H34N4O7S2/c1-5-28-30-19-14-25(43(51(46,47)26-15-10-23(2)11-16-26)52(48,49)27-17-12-24(3)13-18-27)20-34(30)41-37(32(28)22-44)38-36-31(21-35(42-38)39(45)50-4)29-8-6-7-9-33(29)40-36/h6-21,40,44H,5,22H2,1-4H3
InChIKeyXCCBXVUTMMXHAI-UHFFFAOYSA-N
MW734.86 g/mol
LogP6.97
Rot. Bonds9

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

methyl 1-[7-[bis-(4-methylphenyl)sulfonylamino]-4-ethyl-3-(hydroxymethyl)quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 45028690) has the molecular formula C39H34N4O7S2 and a molecular weight of 734.86 g/mol. Its IUPAC name is methyl 1-[7-[bis-(4-methylphenyl)sulfonylamino]-4-ethyl-3-(hydroxymethyl)quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[7-[bis-(4-methylphenyl)sulfonylamino]-4-ethyl-3-(hydroxymethyl)quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID45028690
Molecular FormulaC39H34N4O7S2
Molecular Weight734.86 g/mol
Exact Mass734.19
IUPAC Namemethyl 1-[7-[bis-(4-methylphenyl)sulfonylamino]-4-ethyl-3-(hydroxymethyl)quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCc1c(CO)c(-c2nc(C(=O)OC)cc3c2[nH]c2ccccc23)nc2cc(N(S(=O)(=O)c3ccc(C)cc3)S(=O)(=O)c3ccc(C)cc3)ccc12
InChIInChI=1S/C39H34N4O7S2/c1-5-28-30-19-14-25(43(51(46,47)26-15-10-23(2)11-16-26)52(48,49)27-17-12-24(3)13-18-27)20-34(30)41-37(32(28)22-44)38-36-31(21-35(42-38)39(45)50-4)29-8-6-7-9-33(29)40-36/h6-21,40,44H,5,22H2,1-4H3
InChIKeyXCCBXVUTMMXHAI-UHFFFAOYSA-N
XLogP6.97
TPSA159.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.86
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[7-[bis-(4-methylphenyl)sulfonylamino]-4-ethyl-3-(hydroxymethyl)quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 1-[7-[bis-(4-methylphenyl)sulfonylamino]-4-ethyl-3-(hydroxymethyl)quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate (CID 45028690) is methyl 1-[7-[bis-(4-methylphenyl)sulfonylamino]-4-ethyl-3-(hydroxymethyl)quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[7-[bis-(4-methylphenyl)sulfonylamino]-4-ethyl-3-(hydroxymethyl)quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 1-[7-[bis-(4-methylphenyl)sulfonylamino]-4-ethyl-3-(hydroxymethyl)quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate is CCc1c(CO)c(-c2nc(C(=O)OC)cc3c2[nH]c2ccccc23)nc2cc(N(S(=O)(=O)c3ccc(C)cc3)S(=O)(=O)c3ccc(C)cc3)ccc12.
What is the InChIKey of methyl 1-[7-[bis-(4-methylphenyl)sulfonylamino]-4-ethyl-3-(hydroxymethyl)quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is XCCBXVUTMMXHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34N4O7S2/c1-5-28-30-19-14-25(43(51(46,47)26-15-10-23(2)11-16-26)52(48,49)27-17-12-24(3)13-18-27)20-34(30)41-37(32(28)22-44)38-36-31(21-35(42-38)39(45)50-4)29-8-6-7-9-33(29)40-36/h6-21,40,44H,5,22H2,1-4H3.
What are the key properties of methyl 1-[7-[bis-(4-methylphenyl)sulfonylamino]-4-ethyl-3-(hydroxymethyl)quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate?
methyl 1-[7-[bis-(4-methylphenyl)sulfonylamino]-4-ethyl-3-(hydroxymethyl)quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 734.86 g/mol, XLogP of 6.97, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[7-[bis-(4-methylphenyl)sulfonylamino]-4-ethyl-3-(hydroxymethyl)quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 45028690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).