[(2S,3S)-3-[5-(cyclohexanecarbonylamino)indol-1-yl]-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate

C31H34N2O5S — CID 87717736

IUPAC[(2S,3S)-3-[5-(cyclohexanecarbonylamino)indol-1-yl]-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)[C@H](c2ccccc2)n2ccc3cc(NC(=O)C4CCCCC4)ccc32)cc1
InChIInChI=1S/C31H34N2O5S/c1-22-12-15-27(16-13-22)39(36,37)38-21-29(34)30(23-8-4-2-5-9-23)33-19-18-25-20-26(14-17-28(25)33)32-31(35)24-10-6-3-7-11-24/h2,4-5,8-9,12-20,24,29-30,34H,3,6-7,10-11,21H2,1H3,(H,32,35)/t29-,30+/m1/s1
InChIKeyUJZICXHJOZMGQX-IHLOFXLRSA-N
MW546.69 g/mol
LogP5.82
Rot. Bonds9

About [(2S,3S)-3-[5-(cyclohexanecarbonylamino)indol-1-yl]-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate

[(2S,3S)-3-[5-(cyclohexanecarbonylamino)indol-1-yl]-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate (PubChem CID 87717736) has the molecular formula C31H34N2O5S and a molecular weight of 546.69 g/mol. Its IUPAC name is [(2S,3S)-3-[5-(cyclohexanecarbonylamino)indol-1-yl]-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3S)-3-[5-(cyclohexanecarbonylamino)indol-1-yl]-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate
PubChem CID87717736
Molecular FormulaC31H34N2O5S
Molecular Weight546.69 g/mol
Exact Mass546.22
IUPAC Name[(2S,3S)-3-[5-(cyclohexanecarbonylamino)indol-1-yl]-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)[C@H](c2ccccc2)n2ccc3cc(NC(=O)C4CCCCC4)ccc32)cc1
InChIInChI=1S/C31H34N2O5S/c1-22-12-15-27(16-13-22)39(36,37)38-21-29(34)30(23-8-4-2-5-9-23)33-19-18-25-20-26(14-17-28(25)33)32-31(35)24-10-6-3-7-11-24/h2,4-5,8-9,12-20,24,29-30,34H,3,6-7,10-11,21H2,1H3,(H,32,35)/t29-,30+/m1/s1
InChIKeyUJZICXHJOZMGQX-IHLOFXLRSA-N
XLogP5.82
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.69
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2S,3S)-3-[5-(cyclohexanecarbonylamino)indol-1-yl]-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(2S,3S)-3-[5-[(3-chlorobenzoyl)amino]indol-1-yl]-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate
CID 87717686
[3-(5-chloroindol-1-yl)-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate
CID 141126968
[(2R,3R)-2-hydroxy-3-indol-1-yl-3-phenylpropyl] 4-methylbenzenesulfonate
CID 141126955
[2-hydroxy-3-(5-phenoxyindol-1-yl)-3-phenylpropyl] 4-methylbenzenesulfonate
CID 87717316
[(2R,3S)-2-hydroxy-3-phenyl-3-[5-(2-phenylethynyl)indol-1-yl]propyl] 4-methylbenzenesulfonate
CID 87717526
[2-hydroxy-3-phenyl-3-(7-phenylmethoxyindol-1-yl)propyl] 4-methylbenzenesulfonate
CID 87717669
2-chloro-N-[1-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]indol-5-yl]benzamide
CID 141172289
(1S,2R)-3-(methylamino)-1-(5-methylindol-1-yl)-1-phenylpropan-2-ol;hydrochloride
CID 68906029
N-[1-[2-(diethylamino)-2-oxoethyl]indol-5-yl]cyclohexanecarboxamide
CID 47089802
ethyl (3S)-1-[4-(cyclohexanecarbonylamino)-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate
CID 98410166
N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]cyclohexanecarboxamide
CID 16930140
N-[2-[(1S)-1-phenylethyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]cyclohexanecarboxamide
CID 1266771

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[5-(cyclohexanecarbonylamino)indol-1-yl]-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3S)-3-[5-(cyclohexanecarbonylamino)indol-1-yl]-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate (CID 87717736) is [(2S,3S)-3-[5-(cyclohexanecarbonylamino)indol-1-yl]-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3S)-3-[5-(cyclohexanecarbonylamino)indol-1-yl]-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3S)-3-[5-(cyclohexanecarbonylamino)indol-1-yl]-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H](O)[C@H](c2ccccc2)n2ccc3cc(NC(=O)C4CCCCC4)ccc32)cc1.
What is the InChIKey of [(2S,3S)-3-[5-(cyclohexanecarbonylamino)indol-1-yl]-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate?
The InChIKey is UJZICXHJOZMGQX-IHLOFXLRSA-N. The full InChI is InChI=1S/C31H34N2O5S/c1-22-12-15-27(16-13-22)39(36,37)38-21-29(34)30(23-8-4-2-5-9-23)33-19-18-25-20-26(14-17-28(25)33)32-31(35)24-10-6-3-7-11-24/h2,4-5,8-9,12-20,24,29-30,34H,3,6-7,10-11,21H2,1H3,(H,32,35)/t29-,30+/m1/s1.
What are the key properties of [(2S,3S)-3-[5-(cyclohexanecarbonylamino)indol-1-yl]-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate?
[(2S,3S)-3-[5-(cyclohexanecarbonylamino)indol-1-yl]-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate has a molecular weight of 546.69 g/mol, XLogP of 5.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[5-(cyclohexanecarbonylamino)indol-1-yl]-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87717736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).