3-[4-[1-methyl-6-[[4-(piperidine-1-carbonyl)cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoic acid

C30H37N3O5S — CID 90096482

IUPAC3-[4-[1-methyl-6-[[4-(piperidine-1-carbonyl)cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoic acid
SMILESCn1c(-c2ccc(CCC(=O)O)cc2)cc2ccc(S(=O)(=O)NC3CCC(C(=O)N4CCCCC4)CC3)cc21
InChIInChI=1S/C30H37N3O5S/c1-32-27(22-8-5-21(6-9-22)7-16-29(34)35)19-24-12-15-26(20-28(24)32)39(37,38)31-25-13-10-23(11-14-25)30(36)33-17-3-2-4-18-33/h5-6,8-9,12,15,19-20,23,25,31H,2-4,7,10-11,13-14,16-18H2,1H3,(H,34,35)
InChIKeyLVZNXKYJHQKXNA-UHFFFAOYSA-N
MW551.71 g/mol
LogP4.71
Rot. Bonds8

About 3-[4-[1-methyl-6-[[4-(piperidine-1-carbonyl)cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoic acid

3-[4-[1-methyl-6-[[4-(piperidine-1-carbonyl)cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoic acid (PubChem CID 90096482) has the molecular formula C30H37N3O5S and a molecular weight of 551.71 g/mol. Its IUPAC name is 3-[4-[1-methyl-6-[[4-(piperidine-1-carbonyl)cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[1-methyl-6-[[4-(piperidine-1-carbonyl)cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoic acid
PubChem CID90096482
Molecular FormulaC30H37N3O5S
Molecular Weight551.71 g/mol
Exact Mass551.25
IUPAC Name3-[4-[1-methyl-6-[[4-(piperidine-1-carbonyl)cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoic acid
SMILESCn1c(-c2ccc(CCC(=O)O)cc2)cc2ccc(S(=O)(=O)NC3CCC(C(=O)N4CCCCC4)CC3)cc21
InChIInChI=1S/C30H37N3O5S/c1-32-27(22-8-5-21(6-9-22)7-16-29(34)35)19-24-12-15-26(20-28(24)32)39(37,38)31-25-13-10-23(11-14-25)30(36)33-17-3-2-4-18-33/h5-6,8-9,12,15,19-20,23,25,31H,2-4,7,10-11,13-14,16-18H2,1H3,(H,34,35)
InChIKeyLVZNXKYJHQKXNA-UHFFFAOYSA-N
XLogP4.71
TPSA108.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.71
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-[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-(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
N-[4-[(2R)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]cyclohexyl]-1-methyl-2-phenylindole-6-sulfonamide
CID 90096466
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
N-[4-[(3S)-3-cyclopropylmorpholine-4-carbonyl]cyclohexyl]-1-methyl-2-phenylindole-6-sulfonamide
CID 90096545
3-[4-[3-chloro-6-[[4-(3-cyclopropylmorpholine-4-carbonyl)cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid
CID 66710091
3-[4-[4-[[4-(3-phenylmorpholine-4-carbonyl)cyclohexyl]sulfamoyl]phenyl]phenyl]propanoic acid
CID 58292072

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-methyl-6-[[4-(piperidine-1-carbonyl)cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[1-methyl-6-[[4-(piperidine-1-carbonyl)cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoic acid (CID 90096482) is 3-[4-[1-methyl-6-[[4-(piperidine-1-carbonyl)cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[1-methyl-6-[[4-(piperidine-1-carbonyl)cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[1-methyl-6-[[4-(piperidine-1-carbonyl)cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoic acid is Cn1c(-c2ccc(CCC(=O)O)cc2)cc2ccc(S(=O)(=O)NC3CCC(C(=O)N4CCCCC4)CC3)cc21.
What is the InChIKey of 3-[4-[1-methyl-6-[[4-(piperidine-1-carbonyl)cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoic acid?
The InChIKey is LVZNXKYJHQKXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O5S/c1-32-27(22-8-5-21(6-9-22)7-16-29(34)35)19-24-12-15-26(20-28(24)32)39(37,38)31-25-13-10-23(11-14-25)30(36)33-17-3-2-4-18-33/h5-6,8-9,12,15,19-20,23,25,31H,2-4,7,10-11,13-14,16-18H2,1H3,(H,34,35).
What are the key properties of 3-[4-[1-methyl-6-[[4-(piperidine-1-carbonyl)cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoic acid?
3-[4-[1-methyl-6-[[4-(piperidine-1-carbonyl)cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoic acid has a molecular weight of 551.71 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-methyl-6-[[4-(piperidine-1-carbonyl)cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 90096482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).