[1-[[5-bromo-2-[(1-methylcyclopropyl)methoxy]phenyl]methyl]indazol-5-yl]methanediol

C20H21BrN2O3 — CID 137397199

IUPAC[1-[[5-bromo-2-[(1-methylcyclopropyl)methoxy]phenyl]methyl]indazol-5-yl]methanediol
SMILESCC1(COc2ccc(Br)cc2Cn2ncc3cc(C(O)O)ccc32)CC1
InChIInChI=1S/C20H21BrN2O3/c1-20(6-7-20)12-26-18-5-3-16(21)9-15(18)11-23-17-4-2-13(19(24)25)8-14(17)10-22-23/h2-5,8-10,19,24-25H,6-7,11-12H2,1H3
InChIKeyLJHSWAOVYCPHTI-UHFFFAOYSA-N
MW417.30 g/mol
LogP4.01
Rot. Bonds6

About [1-[[5-bromo-2-[(1-methylcyclopropyl)methoxy]phenyl]methyl]indazol-5-yl]methanediol

[1-[[5-bromo-2-[(1-methylcyclopropyl)methoxy]phenyl]methyl]indazol-5-yl]methanediol (PubChem CID 137397199) has the molecular formula C20H21BrN2O3 and a molecular weight of 417.30 g/mol. Its IUPAC name is [1-[[5-bromo-2-[(1-methylcyclopropyl)methoxy]phenyl]methyl]indazol-5-yl]methanediol.

Molecular Properties

Compound Name[1-[[5-bromo-2-[(1-methylcyclopropyl)methoxy]phenyl]methyl]indazol-5-yl]methanediol
PubChem CID137397199
Molecular FormulaC20H21BrN2O3
Molecular Weight417.30 g/mol
Exact Mass416.07
IUPAC Name[1-[[5-bromo-2-[(1-methylcyclopropyl)methoxy]phenyl]methyl]indazol-5-yl]methanediol
SMILESCC1(COc2ccc(Br)cc2Cn2ncc3cc(C(O)O)ccc32)CC1
InChIInChI=1S/C20H21BrN2O3/c1-20(6-7-20)12-26-18-5-3-16(21)9-15(18)11-23-17-4-2-13(19(24)25)8-14(17)10-22-23/h2-5,8-10,19,24-25H,6-7,11-12H2,1H3
InChIKeyLJHSWAOVYCPHTI-UHFFFAOYSA-N
XLogP4.01
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]indazole
CID 137397184
1-[1-[[5-bromo-2-(cyclopropylmethoxy)phenyl]methyl]indazol-5-yl]ethanone
CID 147647708
methyl 1-[[5-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropoxy)phenyl]methyl]indazole-5-carboxylate
CID 86690439
1-[1-[[5-(2-fluoro-2-phosphanylethoxy)-2-(2-methylpropoxy)phenyl]methyl]indazol-5-yl]-2-hydroxyethanone
CID 137397611
methyl 2-[1-[(5-bromo-2-methoxyphenyl)methyl]indazol-4-yl]acetate
CID 137397331
[1-[(5-bromo-2-propoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120781277
1-[[5-chloro-2-(2-ethylbutoxy)phenyl]methyl]pyrazolo[3,4-c]pyridine-5-carboxylic acid
CID 71626921
1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carbonyl chloride
CID 87620376
1-[1-[[5-bromo-2-(2-ethylbutoxy)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-5-yl]ethanone;1-[1-[[2-(2-methylpropoxy)-5-methylsulfonylphenyl]methyl]indazol-5-yl]ethanone;1-[1-[[2-(2-methylpropoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-5-yl]ethanone
CID 158435558
ethane;1-[(6-methyl-3-pyridinyl)methyl]-5-propan-2-ylindazole
CID 177179500
1-(1-ethylindazol-5-yl)-N-methylethanamine
CID 84721771
3,5-dibromo-1-[(5-bromo-2-methoxyphenyl)methyl]pyrazole
CID 114692719

Frequently Asked Questions

What is the IUPAC name of [1-[[5-bromo-2-[(1-methylcyclopropyl)methoxy]phenyl]methyl]indazol-5-yl]methanediol?
The IUPAC name of [1-[[5-bromo-2-[(1-methylcyclopropyl)methoxy]phenyl]methyl]indazol-5-yl]methanediol (CID 137397199) is [1-[[5-bromo-2-[(1-methylcyclopropyl)methoxy]phenyl]methyl]indazol-5-yl]methanediol.
What is the SMILES notation for [1-[[5-bromo-2-[(1-methylcyclopropyl)methoxy]phenyl]methyl]indazol-5-yl]methanediol?
The canonical SMILES for [1-[[5-bromo-2-[(1-methylcyclopropyl)methoxy]phenyl]methyl]indazol-5-yl]methanediol is CC1(COc2ccc(Br)cc2Cn2ncc3cc(C(O)O)ccc32)CC1.
What is the InChIKey of [1-[[5-bromo-2-[(1-methylcyclopropyl)methoxy]phenyl]methyl]indazol-5-yl]methanediol?
The InChIKey is LJHSWAOVYCPHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O3/c1-20(6-7-20)12-26-18-5-3-16(21)9-15(18)11-23-17-4-2-13(19(24)25)8-14(17)10-22-23/h2-5,8-10,19,24-25H,6-7,11-12H2,1H3.
What are the key properties of [1-[[5-bromo-2-[(1-methylcyclopropyl)methoxy]phenyl]methyl]indazol-5-yl]methanediol?
[1-[[5-bromo-2-[(1-methylcyclopropyl)methoxy]phenyl]methyl]indazol-5-yl]methanediol has a molecular weight of 417.30 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-bromo-2-[(1-methylcyclopropyl)methoxy]phenyl]methyl]indazol-5-yl]methanediol is sourced from PubChem (CID 137397199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).