4-methylbenzenesulfonic acid;methyl 3-(6-phenylmethoxy-2,3-dihydroindol-1-yl)propanoate

C26H29NO6S — CID 130247124

IUPAC4-methylbenzenesulfonic acid;methyl 3-(6-phenylmethoxy-2,3-dihydroindol-1-yl)propanoate
SMILESCOC(=O)CCN1CCc2ccc(OCc3ccccc3)cc21.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C19H21NO3.C7H8O3S/c1-22-19(21)10-12-20-11-9-16-7-8-17(13-18(16)20)23-14-15-5-3-2-4-6-15;1-6-2-4-7(5-3-6)11(8,9)10/h2-8,13H,9-12,14H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyPMKKCZQDTVJTLG-UHFFFAOYSA-N
MW483.59 g/mol
LogP4.43
Rot. Bonds7

About 4-methylbenzenesulfonic acid;methyl 3-(6-phenylmethoxy-2,3-dihydroindol-1-yl)propanoate

4-methylbenzenesulfonic acid;methyl 3-(6-phenylmethoxy-2,3-dihydroindol-1-yl)propanoate (PubChem CID 130247124) has the molecular formula C26H29NO6S and a molecular weight of 483.59 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;methyl 3-(6-phenylmethoxy-2,3-dihydroindol-1-yl)propanoate.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;methyl 3-(6-phenylmethoxy-2,3-dihydroindol-1-yl)propanoate
PubChem CID130247124
Molecular FormulaC26H29NO6S
Molecular Weight483.59 g/mol
Exact Mass483.17
IUPAC Name4-methylbenzenesulfonic acid;methyl 3-(6-phenylmethoxy-2,3-dihydroindol-1-yl)propanoate
SMILESCOC(=O)CCN1CCc2ccc(OCc3ccccc3)cc21.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C19H21NO3.C7H8O3S/c1-22-19(21)10-12-20-11-9-16-7-8-17(13-18(16)20)23-14-15-5-3-2-4-6-15;1-6-2-4-7(5-3-6)11(8,9)10/h2-8,13H,9-12,14H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyPMKKCZQDTVJTLG-UHFFFAOYSA-N
XLogP4.43
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[2-[4-[2-[(4-phenylmethoxyphenyl)sulfonylamino]ethyl]piperazin-1-yl]ethyl]benzenesulfonamide
CID 70906019
4-phenylmethoxybenzenesulfonic acid;hydrochloride
CID 174829629
3-[6-(methoxymethyl)-2,3-dihydroindol-1-yl]propanoic acid
CID 121204257
4-methylbenzenesulfonic acid;methyl 2-(benzylamino)acetate
CID 175384581
methanethioamide;1-methyl-5-phenylmethoxy-2,3-dihydroindole
CID 144549825
dimethyl (2R)-2-[(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]pentanedioate
CID 25158678
dibenzyl 5-aminobenzene-1,3-dicarboxylate;4-methylbenzenesulfonic acid
CID 131720818
ethyl 2-methyl-2-(1-oxo-6-phenylmethoxy-3,4-dihydroisoquinolin-2-yl)propanoate
CID 23525929
ethyl 3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-7-yl)oxymethyl]-2-ethylphenyl]propanoate
CID 70973383
1-ethyl-6-(pyridin-4-ylmethoxy)-2,3-dihydroindole
CID 134597105
1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizine-2,4-dione
CID 122641936
2-carboxy-5-phenylmethoxyphenolate
CID 86309199

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;methyl 3-(6-phenylmethoxy-2,3-dihydroindol-1-yl)propanoate?
The IUPAC name of 4-methylbenzenesulfonic acid;methyl 3-(6-phenylmethoxy-2,3-dihydroindol-1-yl)propanoate (CID 130247124) is 4-methylbenzenesulfonic acid;methyl 3-(6-phenylmethoxy-2,3-dihydroindol-1-yl)propanoate.
What is the SMILES notation for 4-methylbenzenesulfonic acid;methyl 3-(6-phenylmethoxy-2,3-dihydroindol-1-yl)propanoate?
The canonical SMILES for 4-methylbenzenesulfonic acid;methyl 3-(6-phenylmethoxy-2,3-dihydroindol-1-yl)propanoate is COC(=O)CCN1CCc2ccc(OCc3ccccc3)cc21.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;methyl 3-(6-phenylmethoxy-2,3-dihydroindol-1-yl)propanoate?
The InChIKey is PMKKCZQDTVJTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3.C7H8O3S/c1-22-19(21)10-12-20-11-9-16-7-8-17(13-18(16)20)23-14-15-5-3-2-4-6-15;1-6-2-4-7(5-3-6)11(8,9)10/h2-8,13H,9-12,14H2,1H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;methyl 3-(6-phenylmethoxy-2,3-dihydroindol-1-yl)propanoate?
4-methylbenzenesulfonic acid;methyl 3-(6-phenylmethoxy-2,3-dihydroindol-1-yl)propanoate has a molecular weight of 483.59 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;methyl 3-(6-phenylmethoxy-2,3-dihydroindol-1-yl)propanoate is sourced from PubChem (CID 130247124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).