3-[4-[6-[[4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid

C35H38FN3O5S — CID 90096418

IUPAC3-[4-[6-[[4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid
SMILESCn1c(-c2ccc(CCC(=O)O)cc2)cc2ccc(S(=O)(=O)NC3CCC(C(=O)N4CCCC4c4ccc(F)cc4)CC3)cc21
InChIInChI=1S/C35H38FN3O5S/c1-38-32(25-7-4-23(5-8-25)6-19-34(40)41)21-27-13-18-30(22-33(27)38)45(43,44)37-29-16-11-26(12-17-29)35(42)39-20-2-3-31(39)24-9-14-28(36)15-10-24/h4-5,7-10,13-15,18,21-22,26,29,31,37H,2-3,6,11-12,16-17,19-20H2,1H3,(H,40,41)
InChIKeyISIDPAFLOVNXRY-UHFFFAOYSA-N
MW631.77 g/mol
LogP6.20
Rot. Bonds9

About 3-[4-[6-[[4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid

3-[4-[6-[[4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid (PubChem CID 90096418) has the molecular formula C35H38FN3O5S and a molecular weight of 631.77 g/mol. Its IUPAC name is 3-[4-[6-[[4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[6-[[4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid
PubChem CID90096418
Molecular FormulaC35H38FN3O5S
Molecular Weight631.77 g/mol
Exact Mass631.25
IUPAC Name3-[4-[6-[[4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid
SMILESCn1c(-c2ccc(CCC(=O)O)cc2)cc2ccc(S(=O)(=O)NC3CCC(C(=O)N4CCCC4c4ccc(F)cc4)CC3)cc21
InChIInChI=1S/C35H38FN3O5S/c1-38-32(25-7-4-23(5-8-25)6-19-34(40)41)21-27-13-18-30(22-33(27)38)45(43,44)37-29-16-11-26(12-17-29)35(42)39-20-2-3-31(39)24-9-14-28(36)15-10-24/h4-5,7-10,13-15,18,21-22,26,29,31,37H,2-3,6,11-12,16-17,19-20H2,1H3,(H,40,41)
InChIKeyISIDPAFLOVNXRY-UHFFFAOYSA-N
XLogP6.20
TPSA108.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.77
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-[1-methyl-6-[[4-[(3S)-3-propan-2-ylmorpholine-4-carbonyl]cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoic acid
CID 66710234
3-[4-[6-[[4-[ethyl(methyl)carbamoyl]cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid
CID 90096549
N-[4-[(2R)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]cyclohexyl]-1-methyl-2-phenylindole-6-sulfonamide
CID 90096466
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
methyl 3-[4-[1-methyl-6-[[4-(propylcarbamoyl)cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoate
CID 140638165
N-[4-(2,4-dimethylpiperazine-1-carbonyl)cyclohexyl]-1-methyl-2-phenylindole-6-sulfonamide
CID 90096762
2-(4-ethylphenyl)-1-methyl-N-[4-[(3S)-3-propan-2-ylmorpholine-4-carbonyl]cyclohexyl]indole-6-sulfonamide
CID 67208084
3-[4-[4-[[4-(3-phenylmorpholine-4-carbonyl)cyclohexyl]sulfamoyl]phenyl]phenyl]propanoic acid
CID 58292072
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[[4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[6-[[4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid (CID 90096418) is 3-[4-[6-[[4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[6-[[4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[6-[[4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid is Cn1c(-c2ccc(CCC(=O)O)cc2)cc2ccc(S(=O)(=O)NC3CCC(C(=O)N4CCCC4c4ccc(F)cc4)CC3)cc21.
What is the InChIKey of 3-[4-[6-[[4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid?
The InChIKey is ISIDPAFLOVNXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN3O5S/c1-38-32(25-7-4-23(5-8-25)6-19-34(40)41)21-27-13-18-30(22-33(27)38)45(43,44)37-29-16-11-26(12-17-29)35(42)39-20-2-3-31(39)24-9-14-28(36)15-10-24/h4-5,7-10,13-15,18,21-22,26,29,31,37H,2-3,6,11-12,16-17,19-20H2,1H3,(H,40,41).
What are the key properties of 3-[4-[6-[[4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid?
3-[4-[6-[[4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid has a molecular weight of 631.77 g/mol, XLogP of 6.20, 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-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 90096418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).