3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]prop-2-ynoxymethyl acetate

C18H18BrClN2O4 — CID 176915849

IUPAC3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]prop-2-ynoxymethyl acetate
SMILESCC(=O)OCOCC#Cc1c(Cl)cc2c(cnn2C2CCCCO2)c1Br
InChIInChI=1S/C18H18BrClN2O4/c1-12(23)26-11-24-7-4-5-13-15(20)9-16-14(18(13)19)10-21-22(16)17-6-2-3-8-25-17/h9-10,17H,2-3,6-8,11H2,1H3
InChIKeyLJZZQRVSCHMEJU-UHFFFAOYSA-N
MW441.71 g/mol
LogP4.04
Rot. Bonds4

About 3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]prop-2-ynoxymethyl acetate

3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]prop-2-ynoxymethyl acetate (PubChem CID 176915849) has the molecular formula C18H18BrClN2O4 and a molecular weight of 441.71 g/mol. Its IUPAC name is 3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]prop-2-ynoxymethyl acetate.

Molecular Properties

Compound Name3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]prop-2-ynoxymethyl acetate
PubChem CID176915849
Molecular FormulaC18H18BrClN2O4
Molecular Weight441.71 g/mol
Exact Mass440.01
IUPAC Name3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]prop-2-ynoxymethyl acetate
SMILESCC(=O)OCOCC#Cc1c(Cl)cc2c(cnn2C2CCCCO2)c1Br
InChIInChI=1S/C18H18BrClN2O4/c1-12(23)26-11-24-7-4-5-13-15(20)9-16-14(18(13)19)10-21-22(16)17-6-2-3-8-25-17/h9-10,17H,2-3,6-8,11H2,1H3
InChIKeyLJZZQRVSCHMEJU-UHFFFAOYSA-N
XLogP4.04
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.71
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]prop-2-ynoxy]acetate
CID 171613096
2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butanamide
CID 171613144
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]propanoic acid
CID 171613449
3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propan-1-amine
CID 171613484
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-azido-4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butan-2-one
CID 171613621
4-bromo-6-chloro-5-(cyclobuten-1-yl)-1-(oxan-2-yl)indazole
CID 171567846
4-bromo-5-ethoxy-6-methyl-1-(oxan-2-yl)indazole;methanol
CID 171613304
5-bromo-6-chloro-1-(oxan-2-yl)indazole
CID 139347721
tert-butyl (3R)-3-[4-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethynyl]pyrimidin-2-yl]oxypiperidine-1-carboxylate
CID 171613551

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]prop-2-ynoxymethyl acetate?
The IUPAC name of 3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]prop-2-ynoxymethyl acetate (CID 176915849) is 3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]prop-2-ynoxymethyl acetate.
What is the SMILES notation for 3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]prop-2-ynoxymethyl acetate?
The canonical SMILES for 3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]prop-2-ynoxymethyl acetate is CC(=O)OCOCC#Cc1c(Cl)cc2c(cnn2C2CCCCO2)c1Br.
What is the InChIKey of 3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]prop-2-ynoxymethyl acetate?
The InChIKey is LJZZQRVSCHMEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClN2O4/c1-12(23)26-11-24-7-4-5-13-15(20)9-16-14(18(13)19)10-21-22(16)17-6-2-3-8-25-17/h9-10,17H,2-3,6-8,11H2,1H3.
What are the key properties of 3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]prop-2-ynoxymethyl acetate?
3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]prop-2-ynoxymethyl acetate has a molecular weight of 441.71 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]prop-2-ynoxymethyl acetate is sourced from PubChem (CID 176915849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).