methyl 2-[3-[(3,4-difluorophenyl)sulfonylamino]propanoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate

C22H21F2N3O5S — CID 32758663

IUPACmethyl 2-[3-[(3,4-difluorophenyl)sulfonylamino]propanoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
SMILESCOC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)CCNS(=O)(=O)c1ccc(F)c(F)c1)CC3
InChIInChI=1S/C22H21F2N3O5S/c1-32-22(29)13-2-5-19-15(10-13)16-12-27(9-7-20(16)26-19)21(28)6-8-25-33(30,31)14-3-4-17(23)18(24)11-14/h2-5,10-11,25-26H,6-9,12H2,1H3
InChIKeyWXDQDYYMBWIQDT-UHFFFAOYSA-N
MW477.49 g/mol
LogP2.49
Rot. Bonds6

About methyl 2-[3-[(3,4-difluorophenyl)sulfonylamino]propanoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate

methyl 2-[3-[(3,4-difluorophenyl)sulfonylamino]propanoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate (PubChem CID 32758663) has the molecular formula C22H21F2N3O5S and a molecular weight of 477.49 g/mol. Its IUPAC name is methyl 2-[3-[(3,4-difluorophenyl)sulfonylamino]propanoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[(3,4-difluorophenyl)sulfonylamino]propanoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
PubChem CID32758663
Molecular FormulaC22H21F2N3O5S
Molecular Weight477.49 g/mol
Exact Mass477.12
IUPAC Namemethyl 2-[3-[(3,4-difluorophenyl)sulfonylamino]propanoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
SMILESCOC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)CCNS(=O)(=O)c1ccc(F)c(F)c1)CC3
InChIInChI=1S/C22H21F2N3O5S/c1-32-22(29)13-2-5-19-15(10-13)16-12-27(9-7-20(16)26-19)21(28)6-8-25-33(30,31)14-3-4-17(23)18(24)11-14/h2-5,10-11,25-26H,6-9,12H2,1H3
InChIKeyWXDQDYYMBWIQDT-UHFFFAOYSA-N
XLogP2.49
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 52.49
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-[5-(2-methoxyethylsulfamoyl)-2-methylbenzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 30857791
methyl 2-[3-(prop-2-ynylsulfamoyl)benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32758767
methyl 2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757120
methyl 2-[4-(phenylsulfamoyl)benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32758204
methyl 2-[2-(3,4-dimethoxyphenyl)acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757407
3,4-difluoro-N-[3-[4-(2-methoxyacetyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 55820617
methyl 2-[2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 86860963
methyl 2-(3-pyridin-3-ylpropanoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757949
methyl 2-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757825
methyl 2-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 55829996
methyl 2-(2,3-dihydro-1H-indene-5-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757669
methyl 2-(thiophene-2-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757347

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(3,4-difluorophenyl)sulfonylamino]propanoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The IUPAC name of methyl 2-[3-[(3,4-difluorophenyl)sulfonylamino]propanoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate (CID 32758663) is methyl 2-[3-[(3,4-difluorophenyl)sulfonylamino]propanoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate.
What is the SMILES notation for methyl 2-[3-[(3,4-difluorophenyl)sulfonylamino]propanoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The canonical SMILES for methyl 2-[3-[(3,4-difluorophenyl)sulfonylamino]propanoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate is COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)CCNS(=O)(=O)c1ccc(F)c(F)c1)CC3.
What is the InChIKey of methyl 2-[3-[(3,4-difluorophenyl)sulfonylamino]propanoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The InChIKey is WXDQDYYMBWIQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O5S/c1-32-22(29)13-2-5-19-15(10-13)16-12-27(9-7-20(16)26-19)21(28)6-8-25-33(30,31)14-3-4-17(23)18(24)11-14/h2-5,10-11,25-26H,6-9,12H2,1H3.
What are the key properties of methyl 2-[3-[(3,4-difluorophenyl)sulfonylamino]propanoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
methyl 2-[3-[(3,4-difluorophenyl)sulfonylamino]propanoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate has a molecular weight of 477.49 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(3,4-difluorophenyl)sulfonylamino]propanoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate is sourced from PubChem (CID 32758663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).