1-(1H-indol-3-yl)-5-methylhexane-2,3-diol

C15H21NO2 — CID 91011003

IUPAC1-(1H-indol-3-yl)-5-methylhexane-2,3-diol
SMILESCC(C)CC(O)C(O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C15H21NO2/c1-10(2)7-14(17)15(18)8-11-9-16-13-6-4-3-5-12(11)13/h3-6,9-10,14-18H,7-8H2,1-2H3
InChIKeyQQWTVPKEKBASGJ-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.48
Rot. Bonds5

About 1-(1H-indol-3-yl)-5-methylhexane-2,3-diol

1-(1H-indol-3-yl)-5-methylhexane-2,3-diol (PubChem CID 91011003) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-5-methylhexane-2,3-diol.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-5-methylhexane-2,3-diol
PubChem CID91011003
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name1-(1H-indol-3-yl)-5-methylhexane-2,3-diol
SMILESCC(C)CC(O)C(O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C15H21NO2/c1-10(2)7-14(17)15(18)8-11-9-16-13-6-4-3-5-12(11)13/h3-6,9-10,14-18H,7-8H2,1-2H3
InChIKeyQQWTVPKEKBASGJ-UHFFFAOYSA-N
XLogP2.48
TPSA56.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-5-methylhexane-2,3-diol?
The IUPAC name of 1-(1H-indol-3-yl)-5-methylhexane-2,3-diol (CID 91011003) is 1-(1H-indol-3-yl)-5-methylhexane-2,3-diol.
What is the SMILES notation for 1-(1H-indol-3-yl)-5-methylhexane-2,3-diol?
The canonical SMILES for 1-(1H-indol-3-yl)-5-methylhexane-2,3-diol is CC(C)CC(O)C(O)Cc1c[nH]c2ccccc12.
What is the InChIKey of 1-(1H-indol-3-yl)-5-methylhexane-2,3-diol?
The InChIKey is QQWTVPKEKBASGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-10(2)7-14(17)15(18)8-11-9-16-13-6-4-3-5-12(11)13/h3-6,9-10,14-18H,7-8H2,1-2H3.
What are the key properties of 1-(1H-indol-3-yl)-5-methylhexane-2,3-diol?
1-(1H-indol-3-yl)-5-methylhexane-2,3-diol has a molecular weight of 247.34 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-yl)-5-methylhexane-2,3-diol is sourced from PubChem (CID 91011003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).