(5-methoxy-1H-indol-3-yl)-(4-methylphenyl)sulfonylmethanol

C17H17NO4S — CID 66853258

IUPAC(5-methoxy-1H-indol-3-yl)-(4-methylphenyl)sulfonylmethanol
SMILESCOc1ccc2[nH]cc(C(O)S(=O)(=O)c3ccc(C)cc3)c2c1
InChIInChI=1S/C17H17NO4S/c1-11-3-6-13(7-4-11)23(20,21)17(19)15-10-18-16-8-5-12(22-2)9-14(15)16/h3-10,17-19H,1-2H3
InChIKeyCVCRCDWHHCBZPT-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.95
Rot. Bonds4

About (5-methoxy-1H-indol-3-yl)-(4-methylphenyl)sulfonylmethanol

(5-methoxy-1H-indol-3-yl)-(4-methylphenyl)sulfonylmethanol (PubChem CID 66853258) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is (5-methoxy-1H-indol-3-yl)-(4-methylphenyl)sulfonylmethanol.

Molecular Properties

Compound Name(5-methoxy-1H-indol-3-yl)-(4-methylphenyl)sulfonylmethanol
PubChem CID66853258
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name(5-methoxy-1H-indol-3-yl)-(4-methylphenyl)sulfonylmethanol
SMILESCOc1ccc2[nH]cc(C(O)S(=O)(=O)c3ccc(C)cc3)c2c1
InChIInChI=1S/C17H17NO4S/c1-11-3-6-13(7-4-11)23(20,21)17(19)15-10-18-16-8-5-12(22-2)9-14(15)16/h3-10,17-19H,1-2H3
InChIKeyCVCRCDWHHCBZPT-UHFFFAOYSA-N
XLogP2.95
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-methoxy-3-[1-(4-methylphenyl)sulfonylpropyl]-1H-indole
CID 102576520
N-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-4-methylbenzenesulfonamide
CID 136717924
methyl 3-(5-methoxy-1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 134909144
(4-bromophenyl)sulfonyl-(5-chloro-1H-indol-3-yl)methanol
CID 66854034
5-methoxy-3-propan-2-yl-1H-indole;oxalic acid
CID 19389680
ethyl 3-(5-methoxy-1H-indol-3-yl)pentanoate
CID 54293659
N-[(R)-(5-methoxy-1H-indol-3-yl)-phenylmethyl]benzenesulfonamide
CID 141133880
2-(dimethylamino)-1-(5-methoxy-1H-indol-3-yl)ethanol
CID 166485207
ethyl (3R)-3-amino-3-(5-methoxy-1H-indol-3-yl)propanoate;hydrochloride
CID 171199762
ethyl (3S)-3-amino-3-(5-methoxy-1H-indol-3-yl)propanoate;hydrochloride
CID 171219289
4-(5-methoxy-1H-indol-3-yl)pentanoic acid
CID 115420787
(2S)-2-amino-2-(5-methoxy-1H-indol-3-yl)ethanol;hydrochloride
CID 171199760

Frequently Asked Questions

What is the IUPAC name of (5-methoxy-1H-indol-3-yl)-(4-methylphenyl)sulfonylmethanol?
The IUPAC name of (5-methoxy-1H-indol-3-yl)-(4-methylphenyl)sulfonylmethanol (CID 66853258) is (5-methoxy-1H-indol-3-yl)-(4-methylphenyl)sulfonylmethanol.
What is the SMILES notation for (5-methoxy-1H-indol-3-yl)-(4-methylphenyl)sulfonylmethanol?
The canonical SMILES for (5-methoxy-1H-indol-3-yl)-(4-methylphenyl)sulfonylmethanol is COc1ccc2[nH]cc(C(O)S(=O)(=O)c3ccc(C)cc3)c2c1.
What is the InChIKey of (5-methoxy-1H-indol-3-yl)-(4-methylphenyl)sulfonylmethanol?
The InChIKey is CVCRCDWHHCBZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-11-3-6-13(7-4-11)23(20,21)17(19)15-10-18-16-8-5-12(22-2)9-14(15)16/h3-10,17-19H,1-2H3.
What are the key properties of (5-methoxy-1H-indol-3-yl)-(4-methylphenyl)sulfonylmethanol?
(5-methoxy-1H-indol-3-yl)-(4-methylphenyl)sulfonylmethanol has a molecular weight of 331.39 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-1H-indol-3-yl)-(4-methylphenyl)sulfonylmethanol is sourced from PubChem (CID 66853258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).