2-[(1R,2R)-2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]ethyl methanesulfonate

C18H22BrClN2O4S — CID 171613708

IUPAC2-[(1R,2R)-2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCC[C@H]1C[C@H]1c1c(Cl)cc2c(cnn2C2CCCCO2)c1Br
InChIInChI=1S/C18H22BrClN2O4S/c1-27(23,24)26-7-5-11-8-12(11)17-14(20)9-15-13(18(17)19)10-21-22(15)16-4-2-3-6-25-16/h9-12,16H,2-8H2,1H3/t11-,12+,16?/m0/s1
InChIKeyJYFYDSDLVNQWLQ-QXNREYOVSA-N
MW477.81 g/mol
LogP4.62
Rot. Bonds6

About 2-[(1R,2R)-2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]ethyl methanesulfonate

2-[(1R,2R)-2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]ethyl methanesulfonate (PubChem CID 171613708) has the molecular formula C18H22BrClN2O4S and a molecular weight of 477.81 g/mol. Its IUPAC name is 2-[(1R,2R)-2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[(1R,2R)-2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]ethyl methanesulfonate
PubChem CID171613708
Molecular FormulaC18H22BrClN2O4S
Molecular Weight477.81 g/mol
Exact Mass476.02
IUPAC Name2-[(1R,2R)-2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCC[C@H]1C[C@H]1c1c(Cl)cc2c(cnn2C2CCCCO2)c1Br
InChIInChI=1S/C18H22BrClN2O4S/c1-27(23,24)26-7-5-11-8-12(11)17-14(20)9-15-13(18(17)19)10-21-22(15)16-4-2-3-6-25-16/h9-12,16H,2-8H2,1H3/t11-,12+,16?/m0/s1
InChIKeyJYFYDSDLVNQWLQ-QXNREYOVSA-N
XLogP4.62
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.81
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(1R,2R)-2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]ethyl methanesulfonate with MolForge

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Related Compounds

2-[(1S,2S)-2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]acetaldehyde
CID 177330332
2-[(1R,2R)-2-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]ethanol
CID 171613608
tert-butyl 6-[2-[(1R,2R)-2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]ethoxycarbonylamino]-6-methyl-1,4-oxazepane-4-carboxylate
CID 177330570
[4-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]-3-methylbutyl] methanesulfonate
CID 171613594
2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propan-1-ol
CID 177150139
4-bromo-6-chloro-5-(cyclobuten-1-yl)-1-(oxan-2-yl)indazole
CID 171567846
3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propan-1-amine
CID 171613484
2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butanamide
CID 171613144
3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propanoic acid
CID 171613449
methyl (2E,4E)-5-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]penta-2,4-dienoate
CID 171613507
1-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclobutan-1-ol
CID 171567865
3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]prop-2-ynoxymethyl acetate
CID 176915849

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]ethyl methanesulfonate?
The IUPAC name of 2-[(1R,2R)-2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]ethyl methanesulfonate (CID 171613708) is 2-[(1R,2R)-2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]ethyl methanesulfonate.
What is the SMILES notation for 2-[(1R,2R)-2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]ethyl methanesulfonate?
The canonical SMILES for 2-[(1R,2R)-2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]ethyl methanesulfonate is CS(=O)(=O)OCC[C@H]1C[C@H]1c1c(Cl)cc2c(cnn2C2CCCCO2)c1Br.
What is the InChIKey of 2-[(1R,2R)-2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]ethyl methanesulfonate?
The InChIKey is JYFYDSDLVNQWLQ-QXNREYOVSA-N. The full InChI is InChI=1S/C18H22BrClN2O4S/c1-27(23,24)26-7-5-11-8-12(11)17-14(20)9-15-13(18(17)19)10-21-22(15)16-4-2-3-6-25-16/h9-12,16H,2-8H2,1H3/t11-,12+,16?/m0/s1.
What are the key properties of 2-[(1R,2R)-2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]ethyl methanesulfonate?
2-[(1R,2R)-2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]ethyl methanesulfonate has a molecular weight of 477.81 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R)-2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]ethyl methanesulfonate is sourced from PubChem (CID 171613708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).