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

C32H38ClN3O6S — CID 66710091

IUPAC3-[4-[3-chloro-6-[[4-(3-cyclopropylmorpholine-4-carbonyl)cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid
SMILESCn1c(-c2ccc(CCC(=O)O)cc2)c(Cl)c2ccc(S(=O)(=O)NC3CCC(C(=O)N4CCOCC4C4CC4)CC3)cc21
InChIInChI=1S/C32H38ClN3O6S/c1-35-27-18-25(13-14-26(27)30(33)31(35)22-5-2-20(3-6-22)4-15-29(37)38)43(40,41)34-24-11-9-23(10-12-24)32(39)36-16-17-42-19-28(36)21-7-8-21/h2-3,5-6,13-14,18,21,23-24,28,34H,4,7-12,15-17,19H2,1H3,(H,37,38)
InChIKeyJPSGQGNOUABQDF-UHFFFAOYSA-N
MW628.19 g/mol
LogP4.99
Rot. Bonds9

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

3-[4-[3-chloro-6-[[4-(3-cyclopropylmorpholine-4-carbonyl)cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid (PubChem CID 66710091) has the molecular formula C32H38ClN3O6S and a molecular weight of 628.19 g/mol. Its IUPAC name is 3-[4-[3-chloro-6-[[4-(3-cyclopropylmorpholine-4-carbonyl)cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-chloro-6-[[4-(3-cyclopropylmorpholine-4-carbonyl)cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid
PubChem CID66710091
Molecular FormulaC32H38ClN3O6S
Molecular Weight628.19 g/mol
Exact Mass627.22
IUPAC Name3-[4-[3-chloro-6-[[4-(3-cyclopropylmorpholine-4-carbonyl)cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid
SMILESCn1c(-c2ccc(CCC(=O)O)cc2)c(Cl)c2ccc(S(=O)(=O)NC3CCC(C(=O)N4CCOCC4C4CC4)CC3)cc21
InChIInChI=1S/C32H38ClN3O6S/c1-35-27-18-25(13-14-26(27)30(33)31(35)22-5-2-20(3-6-22)4-15-29(37)38)43(40,41)34-24-11-9-23(10-12-24)32(39)36-16-17-42-19-28(36)21-7-8-21/h2-3,5-6,13-14,18,21,23-24,28,34H,4,7-12,15-17,19H2,1H3,(H,37,38)
InChIKeyJPSGQGNOUABQDF-UHFFFAOYSA-N
XLogP4.99
TPSA117.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.19
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-N-[4-[(3S)-3-cyclopropylmorpholine-4-carbonyl]cyclohexyl]-2-(4-ethylphenyl)-1-methylindole-6-sulfonamide
CID 67208081
3-chloro-N-[4-(3-cyclopropylmorpholine-4-carbonyl)cyclohexyl]-2-[4-(2-methoxyethyl)phenyl]-1H-indole-6-sulfonamide
CID 90096579
3-[4-[1-methyl-6-[[4-[(3S)-3-propan-2-ylmorpholine-4-carbonyl]cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoic acid
CID 66710234
N-[4-[(3S)-3-cyclopropylmorpholine-4-carbonyl]cyclohexyl]-1-methyl-2-phenylindole-6-sulfonamide
CID 90096545
3-chloro-2-cyclopropyl-1-methyl-N-[4-[(3S)-3-methylmorpholine-4-carbonyl]cyclohexyl]indole-6-sulfonamide
CID 90096570
3-[4-[4-[[4-(3-phenylmorpholine-4-carbonyl)cyclohexyl]sulfamoyl]phenyl]phenyl]propanoic acid
CID 58292072
N-[4-[(3S)-3-cyclopropylmorpholine-4-carbonyl]cyclohexyl]-3-methyl-2-phenyl-1H-indole-6-sulfonamide
CID 66710111
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
2-[4-(methoxymethyl)phenyl]-1-methyl-N-[4-(3-methylmorpholine-4-carbonyl)cyclohexyl]indole-6-sulfonamide
CID 90096575
3-chloro-2-[4-(2-methoxyethyl)phenyl]-N-[4-(3-propan-2-ylmorpholine-4-carbonyl)cyclohexyl]-1H-indole-6-sulfonamide
CID 90096539
2-(4-ethylphenyl)-1-methyl-N-[4-[(3S)-3-propan-2-ylmorpholine-4-carbonyl]cyclohexyl]indole-6-sulfonamide
CID 67208084

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-chloro-6-[[4-(3-cyclopropylmorpholine-4-carbonyl)cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[3-chloro-6-[[4-(3-cyclopropylmorpholine-4-carbonyl)cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid (CID 66710091) is 3-[4-[3-chloro-6-[[4-(3-cyclopropylmorpholine-4-carbonyl)cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-chloro-6-[[4-(3-cyclopropylmorpholine-4-carbonyl)cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-chloro-6-[[4-(3-cyclopropylmorpholine-4-carbonyl)cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid is Cn1c(-c2ccc(CCC(=O)O)cc2)c(Cl)c2ccc(S(=O)(=O)NC3CCC(C(=O)N4CCOCC4C4CC4)CC3)cc21.
What is the InChIKey of 3-[4-[3-chloro-6-[[4-(3-cyclopropylmorpholine-4-carbonyl)cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid?
The InChIKey is JPSGQGNOUABQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN3O6S/c1-35-27-18-25(13-14-26(27)30(33)31(35)22-5-2-20(3-6-22)4-15-29(37)38)43(40,41)34-24-11-9-23(10-12-24)32(39)36-16-17-42-19-28(36)21-7-8-21/h2-3,5-6,13-14,18,21,23-24,28,34H,4,7-12,15-17,19H2,1H3,(H,37,38).
What are the key properties of 3-[4-[3-chloro-6-[[4-(3-cyclopropylmorpholine-4-carbonyl)cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid?
3-[4-[3-chloro-6-[[4-(3-cyclopropylmorpholine-4-carbonyl)cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid has a molecular weight of 628.19 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-chloro-6-[[4-(3-cyclopropylmorpholine-4-carbonyl)cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 66710091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).