3-[4-[6-[[4-[ethyl(methyl)carbamoyl]cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid

C28H35N3O5S — CID 90096549

IUPAC3-[4-[6-[[4-[ethyl(methyl)carbamoyl]cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid
SMILESCCN(C)C(=O)C1CCC(NS(=O)(=O)c2ccc3cc(-c4ccc(CCC(=O)O)cc4)n(C)c3c2)CC1
InChIInChI=1S/C28H35N3O5S/c1-4-30(2)28(34)21-10-13-23(14-11-21)29-37(35,36)24-15-12-22-17-25(31(3)26(22)18-24)20-8-5-19(6-9-20)7-16-27(32)33/h5-6,8-9,12,15,17-18,21,23,29H,4,7,10-11,13-14,16H2,1-3H3,(H,32,33)
InChIKeyGNEPYJRIRHDFRJ-UHFFFAOYSA-N
MW525.67 g/mol
LogP4.18
Rot. Bonds9

About 3-[4-[6-[[4-[ethyl(methyl)carbamoyl]cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid

3-[4-[6-[[4-[ethyl(methyl)carbamoyl]cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid (PubChem CID 90096549) has the molecular formula C28H35N3O5S and a molecular weight of 525.67 g/mol. Its IUPAC name is 3-[4-[6-[[4-[ethyl(methyl)carbamoyl]cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[6-[[4-[ethyl(methyl)carbamoyl]cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid
PubChem CID90096549
Molecular FormulaC28H35N3O5S
Molecular Weight525.67 g/mol
Exact Mass525.23
IUPAC Name3-[4-[6-[[4-[ethyl(methyl)carbamoyl]cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid
SMILESCCN(C)C(=O)C1CCC(NS(=O)(=O)c2ccc3cc(-c4ccc(CCC(=O)O)cc4)n(C)c3c2)CC1
InChIInChI=1S/C28H35N3O5S/c1-4-30(2)28(34)21-10-13-23(14-11-21)29-37(35,36)24-15-12-22-17-25(31(3)26(22)18-24)20-8-5-19(6-9-20)7-16-27(32)33/h5-6,8-9,12,15,17-18,21,23,29H,4,7,10-11,13-14,16H2,1-3H3,(H,32,33)
InChIKeyGNEPYJRIRHDFRJ-UHFFFAOYSA-N
XLogP4.18
TPSA108.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.67
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-[6-[[4-[ethyl(methyl)carbamoyl]cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid with MolForge

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Related Compounds

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
methyl 3-[4-[1-methyl-6-[[4-(propylcarbamoyl)cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoate
CID 140638165
2-(4-ethylphenyl)-1-methyl-N-[4-[(3S)-3-propan-2-ylmorpholine-4-carbonyl]cyclohexyl]indole-6-sulfonamide
CID 67208084
ethyl 1-[4-[[2-[4-(methoxymethyl)phenyl]-1-methylindol-6-yl]sulfonylamino]cyclohexanecarbonyl]piperidine-2-carboxylate
CID 90096616
2-[4-(methoxymethyl)phenyl]-1-methyl-N-[4-(3-methylmorpholine-4-carbonyl)cyclohexyl]indole-6-sulfonamide
CID 90096575
N-[4-(2,4-dimethylpiperazine-1-carbonyl)cyclohexyl]-1-methyl-2-phenylindole-6-sulfonamide
CID 90096762
N-[4-[(2R)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]cyclohexyl]-1-methyl-2-phenylindole-6-sulfonamide
CID 90096466
4-[(2-cyclopropyl-1-methylindol-6-yl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 58074416
N-[4-[(3S)-3-cyclopropylmorpholine-4-carbonyl]cyclohexyl]-1-methyl-2-phenylindole-6-sulfonamide
CID 90096545
1-[(1S)-2-hydroxy-1-phenylethyl]-4-[(1-methyl-2-phenylindol-6-yl)sulfonylamino]cyclohexane-1-carboxamide
CID 140638169

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[[4-[ethyl(methyl)carbamoyl]cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[6-[[4-[ethyl(methyl)carbamoyl]cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid (CID 90096549) is 3-[4-[6-[[4-[ethyl(methyl)carbamoyl]cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[6-[[4-[ethyl(methyl)carbamoyl]cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[6-[[4-[ethyl(methyl)carbamoyl]cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid is CCN(C)C(=O)C1CCC(NS(=O)(=O)c2ccc3cc(-c4ccc(CCC(=O)O)cc4)n(C)c3c2)CC1.
What is the InChIKey of 3-[4-[6-[[4-[ethyl(methyl)carbamoyl]cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid?
The InChIKey is GNEPYJRIRHDFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O5S/c1-4-30(2)28(34)21-10-13-23(14-11-21)29-37(35,36)24-15-12-22-17-25(31(3)26(22)18-24)20-8-5-19(6-9-20)7-16-27(32)33/h5-6,8-9,12,15,17-18,21,23,29H,4,7,10-11,13-14,16H2,1-3H3,(H,32,33).
What are the key properties of 3-[4-[6-[[4-[ethyl(methyl)carbamoyl]cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid?
3-[4-[6-[[4-[ethyl(methyl)carbamoyl]cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid has a molecular weight of 525.67 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-[[4-[ethyl(methyl)carbamoyl]cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 90096549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).