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

C26H23N3O5S — CID 32758204

IUPACmethyl 2-[4-(phenylsulfamoyl)benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
SMILESCOC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)CC3
InChIInChI=1S/C26H23N3O5S/c1-34-26(31)18-9-12-23-21(15-18)22-16-29(14-13-24(22)27-23)25(30)17-7-10-20(11-8-17)35(32,33)28-19-5-3-2-4-6-19/h2-12,15,27-28H,13-14,16H2,1H3
InChIKeyFAEWQLCPRGNDMR-UHFFFAOYSA-N
MW489.55 g/mol
LogP3.95
Rot. Bonds5

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

methyl 2-[4-(phenylsulfamoyl)benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate (PubChem CID 32758204) has the molecular formula C26H23N3O5S and a molecular weight of 489.55 g/mol. Its IUPAC name is methyl 2-[4-(phenylsulfamoyl)benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(phenylsulfamoyl)benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
PubChem CID32758204
Molecular FormulaC26H23N3O5S
Molecular Weight489.55 g/mol
Exact Mass489.14
IUPAC Namemethyl 2-[4-(phenylsulfamoyl)benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
SMILESCOC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)CC3
InChIInChI=1S/C26H23N3O5S/c1-34-26(31)18-9-12-23-21(15-18)22-16-29(14-13-24(22)27-23)25(30)17-7-10-20(11-8-17)35(32,33)28-19-5-3-2-4-6-19/h2-12,15,27-28H,13-14,16H2,1H3
InChIKeyFAEWQLCPRGNDMR-UHFFFAOYSA-N
XLogP3.95
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-methoxycarbonylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32756389
methyl 2-(3-piperidin-1-ylsulfonylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757287
methyl 2-[3-(prop-2-ynylsulfamoyl)benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32758767
2-[4-(dimethylsulfamoyl)benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 75414304
methyl 2-(thiophene-2-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757347
methyl 2-[5-(2-methoxyethylsulfamoyl)-2-methylbenzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 30857791
methyl 2-[3-[(3,4-difluorophenyl)sulfonylamino]propanoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32758663
methyl 2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757120
methyl 2-(2-hydroxy-4-methylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 38497321
methyl 2-(2,4,5-trimethylfuran-3-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32759505
methyl 2-(5-bromo-2-hydroxybenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757429
methyl 2-[2-(4-benzylpiperazin-1-yl)acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 30863859

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(phenylsulfamoyl)benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The IUPAC name of methyl 2-[4-(phenylsulfamoyl)benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate (CID 32758204) is methyl 2-[4-(phenylsulfamoyl)benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate.
What is the SMILES notation for methyl 2-[4-(phenylsulfamoyl)benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The canonical SMILES for methyl 2-[4-(phenylsulfamoyl)benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate is COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)CC3.
What is the InChIKey of methyl 2-[4-(phenylsulfamoyl)benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The InChIKey is FAEWQLCPRGNDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5S/c1-34-26(31)18-9-12-23-21(15-18)22-16-29(14-13-24(22)27-23)25(30)17-7-10-20(11-8-17)35(32,33)28-19-5-3-2-4-6-19/h2-12,15,27-28H,13-14,16H2,1H3.
What are the key properties of methyl 2-[4-(phenylsulfamoyl)benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
methyl 2-[4-(phenylsulfamoyl)benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate has a molecular weight of 489.55 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(phenylsulfamoyl)benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate is sourced from PubChem (CID 32758204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).