methyl (2E,4E)-5-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]penta-2,4-dienoate

C18H18BrClN2O3 — CID 171613507

IUPACmethyl (2E,4E)-5-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]penta-2,4-dienoate
SMILESCOC(=O)/C=C/C=C/c1c(Cl)cc2c(cnn2C2CCCCO2)c1Br
InChIInChI=1S/C18H18BrClN2O3/c1-24-17(23)8-3-2-6-12-14(20)10-15-13(18(12)19)11-21-22(15)16-7-4-5-9-25-16/h2-3,6,8,10-11,16H,4-5,7,9H2,1H3/b6-2+,8-3+
InChIKeyMGNUUTCFWCZHJM-YALUOGEHSA-N
MW425.71 g/mol
LogP4.89
Rot. Bonds4

About methyl (2E,4E)-5-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]penta-2,4-dienoate

methyl (2E,4E)-5-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]penta-2,4-dienoate (PubChem CID 171613507) has the molecular formula C18H18BrClN2O3 and a molecular weight of 425.71 g/mol. Its IUPAC name is methyl (2E,4E)-5-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-5-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]penta-2,4-dienoate
PubChem CID171613507
Molecular FormulaC18H18BrClN2O3
Molecular Weight425.71 g/mol
Exact Mass424.02
IUPAC Namemethyl (2E,4E)-5-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]penta-2,4-dienoate
SMILESCOC(=O)/C=C/C=C/c1c(Cl)cc2c(cnn2C2CCCCO2)c1Br
InChIInChI=1S/C18H18BrClN2O3/c1-24-17(23)8-3-2-6-12-14(20)10-15-13(18(12)19)11-21-22(15)16-7-4-5-9-25-16/h2-3,6,8,10-11,16H,4-5,7,9H2,1H3/b6-2+,8-3+
InChIKeyMGNUUTCFWCZHJM-YALUOGEHSA-N
XLogP4.89
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.71
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propan-1-ol
CID 177150139
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
1-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclobutan-1-ol
CID 171567865
4-bromo-6-chloro-5-(cyclobuten-1-yl)-1-(oxan-2-yl)indazole
CID 171567846
3-azido-4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butan-2-one
CID 171613621
3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propan-1-amine
CID 171613484
2-[(1S,2S)-2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]acetaldehyde
CID 177330332
3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]prop-2-ynoxymethyl acetate
CID 176915849
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
5-bromo-6-chloro-1-(oxan-2-yl)indazole
CID 139347721

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-5-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]penta-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-5-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]penta-2,4-dienoate (CID 171613507) is methyl (2E,4E)-5-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]penta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-5-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]penta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-5-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]penta-2,4-dienoate is COC(=O)/C=C/C=C/c1c(Cl)cc2c(cnn2C2CCCCO2)c1Br.
What is the InChIKey of methyl (2E,4E)-5-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]penta-2,4-dienoate?
The InChIKey is MGNUUTCFWCZHJM-YALUOGEHSA-N. The full InChI is InChI=1S/C18H18BrClN2O3/c1-24-17(23)8-3-2-6-12-14(20)10-15-13(18(12)19)11-21-22(15)16-7-4-5-9-25-16/h2-3,6,8,10-11,16H,4-5,7,9H2,1H3/b6-2+,8-3+.
What are the key properties of methyl (2E,4E)-5-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]penta-2,4-dienoate?
methyl (2E,4E)-5-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]penta-2,4-dienoate has a molecular weight of 425.71 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-5-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]penta-2,4-dienoate is sourced from PubChem (CID 171613507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).