(1S,2R,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-methylcyclohexan-1-ol

C15H19BrN2O2 — CID 163396628

IUPAC(1S,2R,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-methylcyclohexan-1-ol
SMILESCOc1cc2nn([C@H]3CC[C@H](O)[C@H](C)C3)cc2cc1Br
InChIInChI=1S/C15H19BrN2O2/c1-9-5-11(3-4-14(9)19)18-8-10-6-12(16)15(20-2)7-13(10)17-18/h6-9,11,14,19H,3-5H2,1-2H3/t9-,11+,14+/m1/s1
InChIKeyIMESOFWHNNWRGW-PUYPPJJSSA-N
MW339.23 g/mol
LogP3.53
Rot. Bonds2

About (1S,2R,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-methylcyclohexan-1-ol

(1S,2R,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-methylcyclohexan-1-ol (PubChem CID 163396628) has the molecular formula C15H19BrN2O2 and a molecular weight of 339.23 g/mol. Its IUPAC name is (1S,2R,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-methylcyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2R,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-methylcyclohexan-1-ol
PubChem CID163396628
Molecular FormulaC15H19BrN2O2
Molecular Weight339.23 g/mol
Exact Mass338.06
IUPAC Name(1S,2R,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-methylcyclohexan-1-ol
SMILESCOc1cc2nn([C@H]3CC[C@H](O)[C@H](C)C3)cc2cc1Br
InChIInChI=1S/C15H19BrN2O2/c1-9-5-11(3-4-14(9)19)18-8-10-6-12(16)15(20-2)7-13(10)17-18/h6-9,11,14,19H,3-5H2,1-2H3/t9-,11+,14+/m1/s1
InChIKeyIMESOFWHNNWRGW-PUYPPJJSSA-N
XLogP3.53
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-methylcyclohexan-1-ol?
The IUPAC name of (1S,2R,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-methylcyclohexan-1-ol (CID 163396628) is (1S,2R,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-methylcyclohexan-1-ol.
What is the SMILES notation for (1S,2R,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-methylcyclohexan-1-ol?
The canonical SMILES for (1S,2R,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-methylcyclohexan-1-ol is COc1cc2nn([C@H]3CC[C@H](O)[C@H](C)C3)cc2cc1Br.
What is the InChIKey of (1S,2R,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-methylcyclohexan-1-ol?
The InChIKey is IMESOFWHNNWRGW-PUYPPJJSSA-N. The full InChI is InChI=1S/C15H19BrN2O2/c1-9-5-11(3-4-14(9)19)18-8-10-6-12(16)15(20-2)7-13(10)17-18/h6-9,11,14,19H,3-5H2,1-2H3/t9-,11+,14+/m1/s1.
What are the key properties of (1S,2R,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-methylcyclohexan-1-ol?
(1S,2R,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-methylcyclohexan-1-ol has a molecular weight of 339.23 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-methylcyclohexan-1-ol is sourced from PubChem (CID 163396628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).