[2-hydroxy-3-phenyl-3-(7-phenylmethoxyindol-1-yl)propyl] 4-methylbenzenesulfonate

C31H29NO5S — CID 87717669

IUPAC[2-hydroxy-3-phenyl-3-(7-phenylmethoxyindol-1-yl)propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(O)C(c2ccccc2)n2ccc3cccc(OCc4ccccc4)c32)cc1
InChIInChI=1S/C31H29NO5S/c1-23-15-17-27(18-16-23)38(34,35)37-22-28(33)30(25-11-6-3-7-12-25)32-20-19-26-13-8-14-29(31(26)32)36-21-24-9-4-2-5-10-24/h2-20,28,30,33H,21-22H2,1H3
InChIKeyNWBYKBKTKVURAN-UHFFFAOYSA-N
MW527.64 g/mol
LogP5.88
Rot. Bonds10

About [2-hydroxy-3-phenyl-3-(7-phenylmethoxyindol-1-yl)propyl] 4-methylbenzenesulfonate

[2-hydroxy-3-phenyl-3-(7-phenylmethoxyindol-1-yl)propyl] 4-methylbenzenesulfonate (PubChem CID 87717669) has the molecular formula C31H29NO5S and a molecular weight of 527.64 g/mol. Its IUPAC name is [2-hydroxy-3-phenyl-3-(7-phenylmethoxyindol-1-yl)propyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-hydroxy-3-phenyl-3-(7-phenylmethoxyindol-1-yl)propyl] 4-methylbenzenesulfonate
PubChem CID87717669
Molecular FormulaC31H29NO5S
Molecular Weight527.64 g/mol
Exact Mass527.18
IUPAC Name[2-hydroxy-3-phenyl-3-(7-phenylmethoxyindol-1-yl)propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(O)C(c2ccccc2)n2ccc3cccc(OCc4ccccc4)c32)cc1
InChIInChI=1S/C31H29NO5S/c1-23-15-17-27(18-16-23)38(34,35)37-22-28(33)30(25-11-6-3-7-12-25)32-20-19-26-13-8-14-29(31(26)32)36-21-24-9-4-2-5-10-24/h2-20,28,30,33H,21-22H2,1H3
InChIKeyNWBYKBKTKVURAN-UHFFFAOYSA-N
XLogP5.88
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.64
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(methoxymethyl)-3-(4-methylbenzenesulfonyl)-5-(prop-2-en-1-yloxy)-1H-indole
CID 2324910
N,N-dimethyl 2-(1-benzenesulphonyl-5-benzyloxy-1H-indol-3-yl)ethylamine
CID 11729763
Methanesulfonic acid 3-{(R)-2-[(R)-2-(3-benzyloxy-phenyl)-2-hydroxy-ethylamino]-propyl}-1H-indol-7-yl ester
CID 44392508
2-[1-(benzenesulfonyl)indol-6-yl]oxy-N,N-bis[(3-methoxyphenyl)methyl]ethanamine
CID 44389459
1-(9H-carbazol-9-yl)-3-(quinolin-8-yloxy)propan-2-ol
CID 3124281
2-[4-[[1-(benzenesulfonyl)indol-3-yl]-(4-methoxyphenyl)methyl]phenoxy]-N,N-dimethylethanamine
CID 16124875
2-[4-[[1-(benzenesulfonyl)indol-3-yl]-(4-methoxyphenyl)methyl]phenoxy]-N,N-diethylethanamine
CID 16124942
N-[(2R)-2-hydroxy-3-(1-methylindol-5-yl)oxy-propyl]-N-isobutyl-3,4-dimethoxy-benzenesulfonamide
CID 70681176
N-[(2R)-3-(1-benzylindol-5-yl)oxy-2-hydroxy-propyl]-N-isobutyl-3,4-dimethoxy-benzenesulfonamide
CID 70691701
1-Benzenesulfonyl-7-methoxy-1H-indole
CID 11778801
N-tosyl-7-methoxyindole
CID 59468841
N-[1-(benzenesulfonyl)-3-methyl-7-phenylmethoxyindol-5-yl]-N-prop-2-enylmethanesulfonamide
CID 396967

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-phenyl-3-(7-phenylmethoxyindol-1-yl)propyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-hydroxy-3-phenyl-3-(7-phenylmethoxyindol-1-yl)propyl] 4-methylbenzenesulfonate (CID 87717669) is [2-hydroxy-3-phenyl-3-(7-phenylmethoxyindol-1-yl)propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-hydroxy-3-phenyl-3-(7-phenylmethoxyindol-1-yl)propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-hydroxy-3-phenyl-3-(7-phenylmethoxyindol-1-yl)propyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(O)C(c2ccccc2)n2ccc3cccc(OCc4ccccc4)c32)cc1.
What is the InChIKey of [2-hydroxy-3-phenyl-3-(7-phenylmethoxyindol-1-yl)propyl] 4-methylbenzenesulfonate?
The InChIKey is NWBYKBKTKVURAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO5S/c1-23-15-17-27(18-16-23)38(34,35)37-22-28(33)30(25-11-6-3-7-12-25)32-20-19-26-13-8-14-29(31(26)32)36-21-24-9-4-2-5-10-24/h2-20,28,30,33H,21-22H2,1H3.
What are the key properties of [2-hydroxy-3-phenyl-3-(7-phenylmethoxyindol-1-yl)propyl] 4-methylbenzenesulfonate?
[2-hydroxy-3-phenyl-3-(7-phenylmethoxyindol-1-yl)propyl] 4-methylbenzenesulfonate has a molecular weight of 527.64 g/mol, XLogP of 5.88, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-phenyl-3-(7-phenylmethoxyindol-1-yl)propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87717669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).