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

C25H27N3O5S — CID 32757287

IUPACmethyl 2-(3-piperidin-1-ylsulfonylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
SMILESCOC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)CC3
InChIInChI=1S/C25H27N3O5S/c1-33-25(30)18-8-9-22-20(15-18)21-16-27(13-10-23(21)26-22)24(29)17-6-5-7-19(14-17)34(31,32)28-11-3-2-4-12-28/h5-9,14-15,26H,2-4,10-13,16H2,1H3
InChIKeyOMIHWEOQUJMNNW-UHFFFAOYSA-N
MW481.57 g/mol
LogP3.33
Rot. Bonds4

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

methyl 2-(3-piperidin-1-ylsulfonylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate (PubChem CID 32757287) has the molecular formula C25H27N3O5S and a molecular weight of 481.57 g/mol. Its IUPAC name is methyl 2-(3-piperidin-1-ylsulfonylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-piperidin-1-ylsulfonylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
PubChem CID32757287
Molecular FormulaC25H27N3O5S
Molecular Weight481.57 g/mol
Exact Mass481.17
IUPAC Namemethyl 2-(3-piperidin-1-ylsulfonylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
SMILESCOC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)CC3
InChIInChI=1S/C25H27N3O5S/c1-33-25(30)18-8-9-22-20(15-18)21-16-27(13-10-23(21)26-22)24(29)17-6-5-7-19(14-17)34(31,32)28-11-3-2-4-12-28/h5-9,14-15,26H,2-4,10-13,16H2,1H3
InChIKeyOMIHWEOQUJMNNW-UHFFFAOYSA-N
XLogP3.33
TPSA99.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

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-[4-(phenylsulfamoyl)benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32758204
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
(4-chloro-3-piperidin-1-ylsulfonylphenyl)-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 55931181
azocan-1-yl-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 8502510
methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 35407929
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-(6-oxo-1H-pyridazine-3-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32756299
methyl 2-(5-bromo-2-hydroxybenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757429

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-piperidin-1-ylsulfonylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The IUPAC name of methyl 2-(3-piperidin-1-ylsulfonylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate (CID 32757287) is methyl 2-(3-piperidin-1-ylsulfonylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate.
What is the SMILES notation for methyl 2-(3-piperidin-1-ylsulfonylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The canonical SMILES for methyl 2-(3-piperidin-1-ylsulfonylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate is COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)CC3.
What is the InChIKey of methyl 2-(3-piperidin-1-ylsulfonylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The InChIKey is OMIHWEOQUJMNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S/c1-33-25(30)18-8-9-22-20(15-18)21-16-27(13-10-23(21)26-22)24(29)17-6-5-7-19(14-17)34(31,32)28-11-3-2-4-12-28/h5-9,14-15,26H,2-4,10-13,16H2,1H3.
What are the key properties of methyl 2-(3-piperidin-1-ylsulfonylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
methyl 2-(3-piperidin-1-ylsulfonylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate has a molecular weight of 481.57 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-piperidin-1-ylsulfonylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate is sourced from PubChem (CID 32757287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).