[4-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]-3-methylbutyl] methanesulfonate

C19H27BrN2O4S — CID 171613594

IUPAC[4-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]-3-methylbutyl] methanesulfonate
SMILESCc1cc2c(cnn2C2CCCCO2)c(Br)c1CC(C)CCOS(C)(=O)=O
InChIInChI=1S/C19H27BrN2O4S/c1-13(7-9-26-27(3,23)24)10-15-14(2)11-17-16(19(15)20)12-21-22(17)18-6-4-5-8-25-18/h11-13,18H,4-10H2,1-3H3
InChIKeyWIVACZYLTADPDV-UHFFFAOYSA-N
MW459.41 g/mol
LogP4.35
Rot. Bonds7

About [4-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]-3-methylbutyl] methanesulfonate

[4-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]-3-methylbutyl] methanesulfonate (PubChem CID 171613594) has the molecular formula C19H27BrN2O4S and a molecular weight of 459.41 g/mol. Its IUPAC name is [4-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]-3-methylbutyl] methanesulfonate.

Molecular Properties

Compound Name[4-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]-3-methylbutyl] methanesulfonate
PubChem CID171613594
Molecular FormulaC19H27BrN2O4S
Molecular Weight459.41 g/mol
Exact Mass458.09
IUPAC Name[4-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]-3-methylbutyl] methanesulfonate
SMILESCc1cc2c(cnn2C2CCCCO2)c(Br)c1CC(C)CCOS(C)(=O)=O
InChIInChI=1S/C19H27BrN2O4S/c1-13(7-9-26-27(3,23)24)10-15-14(2)11-17-16(19(15)20)12-21-22(17)18-6-4-5-8-25-18/h11-13,18H,4-10H2,1-3H3
InChIKeyWIVACZYLTADPDV-UHFFFAOYSA-N
XLogP4.35
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.41
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]ethoxy-tert-butyl-dimethylsilane
CID 171613353
2-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]acetaldehyde;1,4-dioxane
CID 171613555
2-[(1R,2R)-2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]ethyl methanesulfonate
CID 171613708
4-bromo-5-ethoxy-6-methyl-1-(oxan-2-yl)indazole;methanol
CID 171613304
4-bromo-5-methyl-1-(oxan-2-yl)indazole
CID 71307646
tert-butyl 2-[1-[4-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]butoxy]ethyl]morpholine-4-carboxylate
CID 171613149
2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propan-1-ol
CID 177150139
3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propan-1-amine
CID 171613484
2-[(1R,2R)-2-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]ethanol
CID 171613608
4-bromo-5-methyl-1-(oxan-2-yl)-6-(trifluoromethyl)indazole
CID 178018729
3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propanoic acid
CID 171613449
2-[4-bromo-6-fluoro-1-(oxan-2-yl)indazol-5-yl]butan-1-ol;ethanol
CID 171613697

Frequently Asked Questions

What is the IUPAC name of [4-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]-3-methylbutyl] methanesulfonate?
The IUPAC name of [4-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]-3-methylbutyl] methanesulfonate (CID 171613594) is [4-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]-3-methylbutyl] methanesulfonate.
What is the SMILES notation for [4-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]-3-methylbutyl] methanesulfonate?
The canonical SMILES for [4-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]-3-methylbutyl] methanesulfonate is Cc1cc2c(cnn2C2CCCCO2)c(Br)c1CC(C)CCOS(C)(=O)=O.
What is the InChIKey of [4-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]-3-methylbutyl] methanesulfonate?
The InChIKey is WIVACZYLTADPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN2O4S/c1-13(7-9-26-27(3,23)24)10-15-14(2)11-17-16(19(15)20)12-21-22(17)18-6-4-5-8-25-18/h11-13,18H,4-10H2,1-3H3.
What are the key properties of [4-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]-3-methylbutyl] methanesulfonate?
[4-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]-3-methylbutyl] methanesulfonate has a molecular weight of 459.41 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]-3-methylbutyl] methanesulfonate is sourced from PubChem (CID 171613594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).