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

C31H27ClN2O5S — CID 87717686

IUPAC[(2S,3S)-3-[5-[(3-chlorobenzoyl)amino]indol-1-yl]-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)[C@H](c2ccccc2)n2ccc3cc(NC(=O)c4cccc(Cl)c4)ccc32)cc1
InChIInChI=1S/C31H27ClN2O5S/c1-21-10-13-27(14-11-21)40(37,38)39-20-29(35)30(22-6-3-2-4-7-22)34-17-16-23-19-26(12-15-28(23)34)33-31(36)24-8-5-9-25(32)18-24/h2-19,29-30,35H,20H2,1H3,(H,33,36)/t29-,30+/m1/s1
InChIKeyFFZYZATWFKHKSB-IHLOFXLRSA-N
MW575.09 g/mol
LogP6.21
Rot. Bonds9

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

[(2S,3S)-3-[5-[(3-chlorobenzoyl)amino]indol-1-yl]-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate (PubChem CID 87717686) has the molecular formula C31H27ClN2O5S and a molecular weight of 575.09 g/mol. Its IUPAC name is [(2S,3S)-3-[5-[(3-chlorobenzoyl)amino]indol-1-yl]-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3S)-3-[5-[(3-chlorobenzoyl)amino]indol-1-yl]-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate
PubChem CID87717686
Molecular FormulaC31H27ClN2O5S
Molecular Weight575.09 g/mol
Exact Mass574.13
IUPAC Name[(2S,3S)-3-[5-[(3-chlorobenzoyl)amino]indol-1-yl]-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)[C@H](c2ccccc2)n2ccc3cc(NC(=O)c4cccc(Cl)c4)ccc32)cc1
InChIInChI=1S/C31H27ClN2O5S/c1-21-10-13-27(14-11-21)40(37,38)39-20-29(35)30(22-6-3-2-4-7-22)34-17-16-23-19-26(12-15-28(23)34)33-31(36)24-8-5-9-25(32)18-24/h2-19,29-30,35H,20H2,1H3,(H,33,36)/t29-,30+/m1/s1
InChIKeyFFZYZATWFKHKSB-IHLOFXLRSA-N
XLogP6.21
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.09
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S)-3-[5-(cyclohexanecarbonylamino)indol-1-yl]-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate
CID 87717736
[(2R,3S)-2-hydroxy-3-phenyl-3-[5-(2-phenylethynyl)indol-1-yl]propyl] 4-methylbenzenesulfonate
CID 87717526
[3-(3-fluorophenyl)-2-hydroxy-3-(5-methylindol-1-yl)propyl] 4-methylbenzenesulfonate
CID 87618397
N-[1-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]indol-5-yl]benzamide
CID 58837417
[2-hydroxy-3-phenyl-3-(7-phenylindol-1-yl)propyl] 4-methylbenzenesulfonate
CID 87717651
[2-hydroxy-3-phenyl-3-(7-phenylmethoxyindol-1-yl)propyl] 4-methylbenzenesulfonate
CID 87717669
3-chloro-N-(4-methylphenyl)benzamide
CID 722375
3-chloro-N-(3-methylphenyl)benzamide
CID 722373
(1S,2R)-3-(methylamino)-1-(5-methylindol-1-yl)-1-phenylpropan-2-ol;hydrochloride
CID 68906029
3-chloro-N-[4-[[2-(4-methylphenoxy)acetyl]amino]phenyl]benzamide
CID 4674584
3-chloro-N-[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 22775712
[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[5-[(3-chlorobenzoyl)amino]indol-1-yl]-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3S)-3-[5-[(3-chlorobenzoyl)amino]indol-1-yl]-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate (CID 87717686) is [(2S,3S)-3-[5-[(3-chlorobenzoyl)amino]indol-1-yl]-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3S)-3-[5-[(3-chlorobenzoyl)amino]indol-1-yl]-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3S)-3-[5-[(3-chlorobenzoyl)amino]indol-1-yl]-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H](O)[C@H](c2ccccc2)n2ccc3cc(NC(=O)c4cccc(Cl)c4)ccc32)cc1.
What is the InChIKey of [(2S,3S)-3-[5-[(3-chlorobenzoyl)amino]indol-1-yl]-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate?
The InChIKey is FFZYZATWFKHKSB-IHLOFXLRSA-N. The full InChI is InChI=1S/C31H27ClN2O5S/c1-21-10-13-27(14-11-21)40(37,38)39-20-29(35)30(22-6-3-2-4-7-22)34-17-16-23-19-26(12-15-28(23)34)33-31(36)24-8-5-9-25(32)18-24/h2-19,29-30,35H,20H2,1H3,(H,33,36)/t29-,30+/m1/s1.
What are the key properties of [(2S,3S)-3-[5-[(3-chlorobenzoyl)amino]indol-1-yl]-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate?
[(2S,3S)-3-[5-[(3-chlorobenzoyl)amino]indol-1-yl]-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate has a molecular weight of 575.09 g/mol, XLogP of 6.21, 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-[(3-chlorobenzoyl)amino]indol-1-yl]-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87717686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).