2-[2-[4-bromo-1-(oxan-2-yl)-6,7-dihydro-5H-cyclopenta[f]indazol-5-yl]ethoxy]acetic acid

C19H23BrN2O4 — CID 171613305

IUPAC2-[2-[4-bromo-1-(oxan-2-yl)-6,7-dihydro-5H-cyclopenta[f]indazol-5-yl]ethoxy]acetic acid
SMILESO=C(O)COCCC1CCc2cc3c(cnn3C3CCCCO3)c(Br)c21
InChIInChI=1S/C19H23BrN2O4/c20-19-14-10-21-22(16-3-1-2-7-26-16)15(14)9-13-5-4-12(18(13)19)6-8-25-11-17(23)24/h9-10,12,16H,1-8,11H2,(H,23,24)
InChIKeyFMBZFILUTILROT-UHFFFAOYSA-N
MW423.31 g/mol
LogP4.02
Rot. Bonds6

About 2-[2-[4-bromo-1-(oxan-2-yl)-6,7-dihydro-5H-cyclopenta[f]indazol-5-yl]ethoxy]acetic acid

2-[2-[4-bromo-1-(oxan-2-yl)-6,7-dihydro-5H-cyclopenta[f]indazol-5-yl]ethoxy]acetic acid (PubChem CID 171613305) has the molecular formula C19H23BrN2O4 and a molecular weight of 423.31 g/mol. Its IUPAC name is 2-[2-[4-bromo-1-(oxan-2-yl)-6,7-dihydro-5H-cyclopenta[f]indazol-5-yl]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[4-bromo-1-(oxan-2-yl)-6,7-dihydro-5H-cyclopenta[f]indazol-5-yl]ethoxy]acetic acid
PubChem CID171613305
Molecular FormulaC19H23BrN2O4
Molecular Weight423.31 g/mol
Exact Mass422.08
IUPAC Name2-[2-[4-bromo-1-(oxan-2-yl)-6,7-dihydro-5H-cyclopenta[f]indazol-5-yl]ethoxy]acetic acid
SMILESO=C(O)COCCC1CCc2cc3c(cnn3C3CCCCO3)c(Br)c21
InChIInChI=1S/C19H23BrN2O4/c20-19-14-10-21-22(16-3-1-2-7-26-16)15(14)9-13-5-4-12(18(13)19)6-8-25-11-17(23)24/h9-10,12,16H,1-8,11H2,(H,23,24)
InChIKeyFMBZFILUTILROT-UHFFFAOYSA-N
XLogP4.02
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-[4-bromo-1-(oxan-2-yl)-6,7-dihydro-5H-cyclopenta[f]indazol-5-yl]ethoxy]acetic acid with MolForge

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Related Compounds

(5S)-4-bromo-5-ethynyl-1-(oxan-2-yl)-5,6,7,8-tetrahydrobenzo[f]indazole
CID 171567825
4-bromo-6,6-difluoro-5-methyl-1-(oxan-2-yl)-5,7-dihydrocyclopenta[f]indazole
CID 171567923
tert-butyl-dimethyl-[2-[1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-5H-cyclopenta[f]indazol-5-yl]ethoxy]silane
CID 171613648
3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propanoic acid
CID 171613449
4-bromo-5-ethoxy-6-methyl-1-(oxan-2-yl)indazole;methanol
CID 171613304
2-[(1R,2R)-2-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]ethanol
CID 171613608
tert-butyl (3S)-3-[2-[[2-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]methoxy]ethyl]piperidine-1-carboxylate
CID 177285111
2-[(1R,2R)-2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]ethyl methanesulfonate
CID 171613708
2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propan-1-ol
CID 177150139
4-bromo-5-ethenyl-6,6-difluoro-1-(oxan-2-yl)-7H-cyclopenta[f]indazol-5-ol
CID 171567802
4-bromo-5-methyl-1-(oxan-2-yl)indazole
CID 71307646
bromomethyl 1-(oxan-2-yl)indazole-6-carboxylate
CID 168860829

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-bromo-1-(oxan-2-yl)-6,7-dihydro-5H-cyclopenta[f]indazol-5-yl]ethoxy]acetic acid?
The IUPAC name of 2-[2-[4-bromo-1-(oxan-2-yl)-6,7-dihydro-5H-cyclopenta[f]indazol-5-yl]ethoxy]acetic acid (CID 171613305) is 2-[2-[4-bromo-1-(oxan-2-yl)-6,7-dihydro-5H-cyclopenta[f]indazol-5-yl]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[4-bromo-1-(oxan-2-yl)-6,7-dihydro-5H-cyclopenta[f]indazol-5-yl]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[4-bromo-1-(oxan-2-yl)-6,7-dihydro-5H-cyclopenta[f]indazol-5-yl]ethoxy]acetic acid is O=C(O)COCCC1CCc2cc3c(cnn3C3CCCCO3)c(Br)c21.
What is the InChIKey of 2-[2-[4-bromo-1-(oxan-2-yl)-6,7-dihydro-5H-cyclopenta[f]indazol-5-yl]ethoxy]acetic acid?
The InChIKey is FMBZFILUTILROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O4/c20-19-14-10-21-22(16-3-1-2-7-26-16)15(14)9-13-5-4-12(18(13)19)6-8-25-11-17(23)24/h9-10,12,16H,1-8,11H2,(H,23,24).
What are the key properties of 2-[2-[4-bromo-1-(oxan-2-yl)-6,7-dihydro-5H-cyclopenta[f]indazol-5-yl]ethoxy]acetic acid?
2-[2-[4-bromo-1-(oxan-2-yl)-6,7-dihydro-5H-cyclopenta[f]indazol-5-yl]ethoxy]acetic acid has a molecular weight of 423.31 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-bromo-1-(oxan-2-yl)-6,7-dihydro-5H-cyclopenta[f]indazol-5-yl]ethoxy]acetic acid is sourced from PubChem (CID 171613305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).