methyl 3-[4-[1-methyl-6-[[4-(propylcarbamoyl)cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoate

C29H37N3O5S — CID 140638165

IUPACmethyl 3-[4-[1-methyl-6-[[4-(propylcarbamoyl)cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoate
SMILESCCCNC(=O)C1CCC(NS(=O)(=O)c2ccc3cc(-c4ccc(CCC(=O)OC)cc4)n(C)c3c2)CC1
InChIInChI=1S/C29H37N3O5S/c1-4-17-30-29(34)22-10-13-24(14-11-22)31-38(35,36)25-15-12-23-18-26(32(2)27(23)19-25)21-8-5-20(6-9-21)7-16-28(33)37-3/h5-6,8-9,12,15,18-19,22,24,31H,4,7,10-11,13-14,16-17H2,1-3H3,(H,30,34)
InChIKeyCQJZPVUSKOAMHF-UHFFFAOYSA-N
MW539.70 g/mol
LogP4.31
Rot. Bonds10

About methyl 3-[4-[1-methyl-6-[[4-(propylcarbamoyl)cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoate

methyl 3-[4-[1-methyl-6-[[4-(propylcarbamoyl)cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoate (PubChem CID 140638165) has the molecular formula C29H37N3O5S and a molecular weight of 539.70 g/mol. Its IUPAC name is methyl 3-[4-[1-methyl-6-[[4-(propylcarbamoyl)cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[1-methyl-6-[[4-(propylcarbamoyl)cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoate
PubChem CID140638165
Molecular FormulaC29H37N3O5S
Molecular Weight539.70 g/mol
Exact Mass539.25
IUPAC Namemethyl 3-[4-[1-methyl-6-[[4-(propylcarbamoyl)cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoate
SMILESCCCNC(=O)C1CCC(NS(=O)(=O)c2ccc3cc(-c4ccc(CCC(=O)OC)cc4)n(C)c3c2)CC1
InChIInChI=1S/C29H37N3O5S/c1-4-17-30-29(34)22-10-13-24(14-11-22)31-38(35,36)25-15-12-23-18-26(32(2)27(23)19-25)21-8-5-20(6-9-21)7-16-28(33)37-3/h5-6,8-9,12,15,18-19,22,24,31H,4,7,10-11,13-14,16-17H2,1-3H3,(H,30,34)
InChIKeyCQJZPVUSKOAMHF-UHFFFAOYSA-N
XLogP4.31
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.70
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[4-[1-methyl-6-[[4-(propylcarbamoyl)cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoate with MolForge

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Related Compounds

3-[4-[6-[[4-[ethyl(methyl)carbamoyl]cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid
CID 90096549
3-[4-[1-methyl-6-[[4-(piperidine-1-carbonyl)cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoic acid
CID 90096482
3-[4-[6-[[4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid
CID 90096418
3-[4-[1-methyl-6-[[4-[(3S)-3-propan-2-ylmorpholine-4-carbonyl]cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoic acid
CID 66710234
2-[4-(methoxymethyl)phenyl]-1-methyl-N-[4-(3-methylmorpholine-4-carbonyl)cyclohexyl]indole-6-sulfonamide
CID 90096575
ethyl 1-[4-[[2-[4-(methoxymethyl)phenyl]-1-methylindol-6-yl]sulfonylamino]cyclohexanecarbonyl]piperidine-2-carboxylate
CID 90096616
2-(4-ethylphenyl)-1-methyl-N-[4-[(3S)-3-propan-2-ylmorpholine-4-carbonyl]cyclohexyl]indole-6-sulfonamide
CID 67208084
N-[4-(2,4-dimethylpiperazine-1-carbonyl)cyclohexyl]-1-methyl-2-phenylindole-6-sulfonamide
CID 90096762
3-[4-(cyclopropylsulfamoyl)phenyl]-N-[3-oxo-3-(propylamino)propyl]propanamide
CID 55977375
N-[4-[(2R)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]cyclohexyl]-1-methyl-2-phenylindole-6-sulfonamide
CID 90096466
N-[4-[(3S)-3-cyclopropylmorpholine-4-carbonyl]cyclohexyl]-1-methyl-2-phenylindole-6-sulfonamide
CID 90096545
4-[(2-cyclopropyl-1-methylindol-6-yl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 58074416

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[1-methyl-6-[[4-(propylcarbamoyl)cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[1-methyl-6-[[4-(propylcarbamoyl)cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoate (CID 140638165) is methyl 3-[4-[1-methyl-6-[[4-(propylcarbamoyl)cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[1-methyl-6-[[4-(propylcarbamoyl)cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[1-methyl-6-[[4-(propylcarbamoyl)cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoate is CCCNC(=O)C1CCC(NS(=O)(=O)c2ccc3cc(-c4ccc(CCC(=O)OC)cc4)n(C)c3c2)CC1.
What is the InChIKey of methyl 3-[4-[1-methyl-6-[[4-(propylcarbamoyl)cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoate?
The InChIKey is CQJZPVUSKOAMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O5S/c1-4-17-30-29(34)22-10-13-24(14-11-22)31-38(35,36)25-15-12-23-18-26(32(2)27(23)19-25)21-8-5-20(6-9-21)7-16-28(33)37-3/h5-6,8-9,12,15,18-19,22,24,31H,4,7,10-11,13-14,16-17H2,1-3H3,(H,30,34).
What are the key properties of methyl 3-[4-[1-methyl-6-[[4-(propylcarbamoyl)cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoate?
methyl 3-[4-[1-methyl-6-[[4-(propylcarbamoyl)cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoate has a molecular weight of 539.70 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[1-methyl-6-[[4-(propylcarbamoyl)cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoate is sourced from PubChem (CID 140638165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).