methyl 2-[5-(2-methoxyethylsulfamoyl)-2-methylbenzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate

C24H27N3O6S — CID 30857791

IUPACmethyl 2-[5-(2-methoxyethylsulfamoyl)-2-methylbenzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
SMILESCOCCNS(=O)(=O)c1ccc(C)c(C(=O)N2CCc3[nH]c4ccc(C(=O)OC)cc4c3C2)c1
InChIInChI=1S/C24H27N3O6S/c1-15-4-6-17(34(30,31)25-9-11-32-2)13-18(15)23(28)27-10-8-22-20(14-27)19-12-16(24(29)33-3)5-7-21(19)26-22/h4-7,12-13,25-26H,8-11,14H2,1-3H3
InChIKeyIQQPVXRVXHODLI-UHFFFAOYSA-N
MW485.56 g/mol
LogP2.39
Rot. Bonds7

About methyl 2-[5-(2-methoxyethylsulfamoyl)-2-methylbenzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate

methyl 2-[5-(2-methoxyethylsulfamoyl)-2-methylbenzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate (PubChem CID 30857791) has the molecular formula C24H27N3O6S and a molecular weight of 485.56 g/mol. Its IUPAC name is methyl 2-[5-(2-methoxyethylsulfamoyl)-2-methylbenzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-[5-(2-methoxyethylsulfamoyl)-2-methylbenzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
PubChem CID30857791
Molecular FormulaC24H27N3O6S
Molecular Weight485.56 g/mol
Exact Mass485.16
IUPAC Namemethyl 2-[5-(2-methoxyethylsulfamoyl)-2-methylbenzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
SMILESCOCCNS(=O)(=O)c1ccc(C)c(C(=O)N2CCc3[nH]c4ccc(C(=O)OC)cc4c3C2)c1
InChIInChI=1S/C24H27N3O6S/c1-15-4-6-17(34(30,31)25-9-11-32-2)13-18(15)23(28)27-10-8-22-20(14-27)19-12-16(24(29)33-3)5-7-21(19)26-22/h4-7,12-13,25-26H,8-11,14H2,1-3H3
InChIKeyIQQPVXRVXHODLI-UHFFFAOYSA-N
XLogP2.39
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 2-[5-(2-methoxyethylsulfamoyl)-2-methylbenzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate with MolForge

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Related Compounds

methyl 2-[3-[(3,4-difluorophenyl)sulfonylamino]propanoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32758663
methyl 2-[3-(prop-2-ynylsulfamoyl)benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32758767
methyl 2-(4-methoxycarbonylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32756389
methyl 2-(2-hydroxy-4-methylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 38497321
methyl 2-[4-(phenylsulfamoyl)benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32758204
methyl 2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757120
methyl 2-(5-bromo-2-hydroxybenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757429
methyl 2-(2,4,5-trimethylfuran-3-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32759505
methyl 2-(thiophene-2-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757347
methyl 2-(3-piperidin-1-ylsulfonylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757287
3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide
CID 120656528
methyl 2-[1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 86974503

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(2-methoxyethylsulfamoyl)-2-methylbenzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The IUPAC name of methyl 2-[5-(2-methoxyethylsulfamoyl)-2-methylbenzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate (CID 30857791) is methyl 2-[5-(2-methoxyethylsulfamoyl)-2-methylbenzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate.
What is the SMILES notation for methyl 2-[5-(2-methoxyethylsulfamoyl)-2-methylbenzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The canonical SMILES for methyl 2-[5-(2-methoxyethylsulfamoyl)-2-methylbenzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate is COCCNS(=O)(=O)c1ccc(C)c(C(=O)N2CCc3[nH]c4ccc(C(=O)OC)cc4c3C2)c1.
What is the InChIKey of methyl 2-[5-(2-methoxyethylsulfamoyl)-2-methylbenzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The InChIKey is IQQPVXRVXHODLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6S/c1-15-4-6-17(34(30,31)25-9-11-32-2)13-18(15)23(28)27-10-8-22-20(14-27)19-12-16(24(29)33-3)5-7-21(19)26-22/h4-7,12-13,25-26H,8-11,14H2,1-3H3.
What are the key properties of methyl 2-[5-(2-methoxyethylsulfamoyl)-2-methylbenzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
methyl 2-[5-(2-methoxyethylsulfamoyl)-2-methylbenzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate has a molecular weight of 485.56 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(2-methoxyethylsulfamoyl)-2-methylbenzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate is sourced from PubChem (CID 30857791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).