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

C32H41N3O6S — CID 66710234

IUPAC3-[4-[1-methyl-6-[[4-[(3S)-3-propan-2-ylmorpholine-4-carbonyl]cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoic acid
SMILESCC(C)[C@H]1COCCN1C(=O)C1CCC(NS(=O)(=O)c2ccc3cc(-c4ccc(CCC(=O)O)cc4)n(C)c3c2)CC1
InChIInChI=1S/C32H41N3O6S/c1-21(2)30-20-41-17-16-35(30)32(38)24-9-12-26(13-10-24)33-42(39,40)27-14-11-25-18-28(34(3)29(25)19-27)23-7-4-22(5-8-23)6-15-31(36)37/h4-5,7-8,11,14,18-19,21,24,26,30,33H,6,9-10,12-13,15-17,20H2,1-3H3,(H,36,37)/t24?,26?,30-/m1/s1
InChIKeyOPRFGYYFZNPURS-TVZUZJEFSA-N
MW595.76 g/mol
LogP4.58
Rot. Bonds9

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

3-[4-[1-methyl-6-[[4-[(3S)-3-propan-2-ylmorpholine-4-carbonyl]cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoic acid (PubChem CID 66710234) has the molecular formula C32H41N3O6S and a molecular weight of 595.76 g/mol. Its IUPAC name is 3-[4-[1-methyl-6-[[4-[(3S)-3-propan-2-ylmorpholine-4-carbonyl]cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[1-methyl-6-[[4-[(3S)-3-propan-2-ylmorpholine-4-carbonyl]cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoic acid
PubChem CID66710234
Molecular FormulaC32H41N3O6S
Molecular Weight595.76 g/mol
Exact Mass595.27
IUPAC Name3-[4-[1-methyl-6-[[4-[(3S)-3-propan-2-ylmorpholine-4-carbonyl]cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoic acid
SMILESCC(C)[C@H]1COCCN1C(=O)C1CCC(NS(=O)(=O)c2ccc3cc(-c4ccc(CCC(=O)O)cc4)n(C)c3c2)CC1
InChIInChI=1S/C32H41N3O6S/c1-21(2)30-20-41-17-16-35(30)32(38)24-9-12-26(13-10-24)33-42(39,40)27-14-11-25-18-28(34(3)29(25)19-27)23-7-4-22(5-8-23)6-15-31(36)37/h4-5,7-8,11,14,18-19,21,24,26,30,33H,6,9-10,12-13,15-17,20H2,1-3H3,(H,36,37)/t24?,26?,30-/m1/s1
InChIKeyOPRFGYYFZNPURS-TVZUZJEFSA-N
XLogP4.58
TPSA117.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.76
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-ethylphenyl)-1-methyl-N-[4-[(3S)-3-propan-2-ylmorpholine-4-carbonyl]cyclohexyl]indole-6-sulfonamide
CID 67208084
3-[4-[1-methyl-6-[[4-(piperidine-1-carbonyl)cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoic acid
CID 90096482
2-cyclopropyl-1-methyl-N-[4-[(3S)-3-propan-2-ylmorpholine-4-carbonyl]cyclohexyl]indole-6-sulfonamide
CID 58074376
2-[4-(methoxymethyl)phenyl]-1-methyl-N-[4-(3-methylmorpholine-4-carbonyl)cyclohexyl]indole-6-sulfonamide
CID 90096575
3-[4-[6-[[4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid
CID 90096418
3-[4-[6-[[4-[ethyl(methyl)carbamoyl]cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid
CID 90096549
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;2-cyclopropyl-1-methyl-N-[4-[(3S)-3-propan-2-ylmorpholine-4-carbonyl]cyclohexyl]indole-6-sulfonamide;(3S)-3-propan-2-ylmorpholine
CID 160976690
3-[4-[3-chloro-6-[[4-(3-cyclopropylmorpholine-4-carbonyl)cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid
CID 66710091
methyl 3-[4-[2-[2-(methylamino)-4-[[4-[(3S)-3-propan-2-ylmorpholine-4-carbonyl]cyclohexyl]sulfamoyl]phenyl]ethynyl]phenyl]propanoate
CID 66709969
3-[4-[4-[[4-(3-phenylmorpholine-4-carbonyl)cyclohexyl]sulfamoyl]phenyl]phenyl]propanoic acid
CID 58292072
3-chloro-2-[4-(2-methoxyethyl)phenyl]-N-[4-(3-propan-2-ylmorpholine-4-carbonyl)cyclohexyl]-1H-indole-6-sulfonamide
CID 90096539

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-methyl-6-[[4-[(3S)-3-propan-2-ylmorpholine-4-carbonyl]cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[1-methyl-6-[[4-[(3S)-3-propan-2-ylmorpholine-4-carbonyl]cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoic acid (CID 66710234) is 3-[4-[1-methyl-6-[[4-[(3S)-3-propan-2-ylmorpholine-4-carbonyl]cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[1-methyl-6-[[4-[(3S)-3-propan-2-ylmorpholine-4-carbonyl]cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[1-methyl-6-[[4-[(3S)-3-propan-2-ylmorpholine-4-carbonyl]cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoic acid is CC(C)[C@H]1COCCN1C(=O)C1CCC(NS(=O)(=O)c2ccc3cc(-c4ccc(CCC(=O)O)cc4)n(C)c3c2)CC1.
What is the InChIKey of 3-[4-[1-methyl-6-[[4-[(3S)-3-propan-2-ylmorpholine-4-carbonyl]cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoic acid?
The InChIKey is OPRFGYYFZNPURS-TVZUZJEFSA-N. The full InChI is InChI=1S/C32H41N3O6S/c1-21(2)30-20-41-17-16-35(30)32(38)24-9-12-26(13-10-24)33-42(39,40)27-14-11-25-18-28(34(3)29(25)19-27)23-7-4-22(5-8-23)6-15-31(36)37/h4-5,7-8,11,14,18-19,21,24,26,30,33H,6,9-10,12-13,15-17,20H2,1-3H3,(H,36,37)/t24?,26?,30-/m1/s1.
What are the key properties of 3-[4-[1-methyl-6-[[4-[(3S)-3-propan-2-ylmorpholine-4-carbonyl]cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoic acid?
3-[4-[1-methyl-6-[[4-[(3S)-3-propan-2-ylmorpholine-4-carbonyl]cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoic acid has a molecular weight of 595.76 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-methyl-6-[[4-[(3S)-3-propan-2-ylmorpholine-4-carbonyl]cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 66710234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).