(2S)-5,5-dimethyl-1-[(3-methyl-2H-indazol-4-yl)oxy]hexan-2-ol

C16H24N2O2 — CID 157288625

IUPAC(2S)-5,5-dimethyl-1-[(3-methyl-2H-indazol-4-yl)oxy]hexan-2-ol
SMILESCc1[nH]nc2cccc(OC[C@@H](O)CCC(C)(C)C)c12
InChIInChI=1S/C16H24N2O2/c1-11-15-13(18-17-11)6-5-7-14(15)20-10-12(19)8-9-16(2,3)4/h5-7,12,19H,8-10H2,1-4H3,(H,17,18)/t12-/m0/s1
InChIKeyYHNIDGVFUJSHHR-LBPRGKRZSA-N
MW276.38 g/mol
LogP3.44
Rot. Bonds5

About (2S)-5,5-dimethyl-1-[(3-methyl-2H-indazol-4-yl)oxy]hexan-2-ol

(2S)-5,5-dimethyl-1-[(3-methyl-2H-indazol-4-yl)oxy]hexan-2-ol (PubChem CID 157288625) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is (2S)-5,5-dimethyl-1-[(3-methyl-2H-indazol-4-yl)oxy]hexan-2-ol.

Molecular Properties

Compound Name(2S)-5,5-dimethyl-1-[(3-methyl-2H-indazol-4-yl)oxy]hexan-2-ol
PubChem CID157288625
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name(2S)-5,5-dimethyl-1-[(3-methyl-2H-indazol-4-yl)oxy]hexan-2-ol
SMILESCc1[nH]nc2cccc(OC[C@@H](O)CCC(C)(C)C)c12
InChIInChI=1S/C16H24N2O2/c1-11-15-13(18-17-11)6-5-7-14(15)20-10-12(19)8-9-16(2,3)4/h5-7,12,19H,8-10H2,1-4H3,(H,17,18)/t12-/m0/s1
InChIKeyYHNIDGVFUJSHHR-LBPRGKRZSA-N
XLogP3.44
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-5,5-dimethyl-1-[(3-methyl-2H-indazol-4-yl)oxy]hexan-2-ol?
The IUPAC name of (2S)-5,5-dimethyl-1-[(3-methyl-2H-indazol-4-yl)oxy]hexan-2-ol (CID 157288625) is (2S)-5,5-dimethyl-1-[(3-methyl-2H-indazol-4-yl)oxy]hexan-2-ol.
What is the SMILES notation for (2S)-5,5-dimethyl-1-[(3-methyl-2H-indazol-4-yl)oxy]hexan-2-ol?
The canonical SMILES for (2S)-5,5-dimethyl-1-[(3-methyl-2H-indazol-4-yl)oxy]hexan-2-ol is Cc1[nH]nc2cccc(OC[C@@H](O)CCC(C)(C)C)c12.
What is the InChIKey of (2S)-5,5-dimethyl-1-[(3-methyl-2H-indazol-4-yl)oxy]hexan-2-ol?
The InChIKey is YHNIDGVFUJSHHR-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-11-15-13(18-17-11)6-5-7-14(15)20-10-12(19)8-9-16(2,3)4/h5-7,12,19H,8-10H2,1-4H3,(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-5,5-dimethyl-1-[(3-methyl-2H-indazol-4-yl)oxy]hexan-2-ol?
(2S)-5,5-dimethyl-1-[(3-methyl-2H-indazol-4-yl)oxy]hexan-2-ol has a molecular weight of 276.38 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5,5-dimethyl-1-[(3-methyl-2H-indazol-4-yl)oxy]hexan-2-ol is sourced from PubChem (CID 157288625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).