2-[(1S,2S)-2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]acetaldehyde

C17H18BrClN2O2 — CID 177330332

IUPAC2-[(1S,2S)-2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]acetaldehyde
SMILESO=CC[C@@H]1C[C@@H]1c1c(Cl)cc2c(cnn2C2CCCCO2)c1Br
InChIInChI=1S/C17H18BrClN2O2/c18-17-12-9-20-21(15-3-1-2-6-23-15)14(12)8-13(19)16(17)11-7-10(11)4-5-22/h5,8-11,15H,1-4,6-7H2/t10-,11+,15?/m1/s1
InChIKeyWUCNCJWHNAOYSQ-SPJRPDJQSA-N
MW397.70 g/mol
LogP4.84
Rot. Bonds4

About 2-[(1S,2S)-2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]acetaldehyde

2-[(1S,2S)-2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]acetaldehyde (PubChem CID 177330332) has the molecular formula C17H18BrClN2O2 and a molecular weight of 397.70 g/mol. Its IUPAC name is 2-[(1S,2S)-2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]acetaldehyde.

Molecular Properties

Compound Name2-[(1S,2S)-2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]acetaldehyde
PubChem CID177330332
Molecular FormulaC17H18BrClN2O2
Molecular Weight397.70 g/mol
Exact Mass396.02
IUPAC Name2-[(1S,2S)-2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]acetaldehyde
SMILESO=CC[C@@H]1C[C@@H]1c1c(Cl)cc2c(cnn2C2CCCCO2)c1Br
InChIInChI=1S/C17H18BrClN2O2/c18-17-12-9-20-21(15-3-1-2-6-23-15)14(12)8-13(19)16(17)11-7-10(11)4-5-22/h5,8-11,15H,1-4,6-7H2/t10-,11+,15?/m1/s1
InChIKeyWUCNCJWHNAOYSQ-SPJRPDJQSA-N
XLogP4.84
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.70
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,2R)-2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]ethyl methanesulfonate
CID 171613708
2-[(1R,2R)-2-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]ethanol
CID 171613608
1-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclobutan-1-ol
CID 171567865
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
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]propanoic acid
CID 171613449
2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butanamide
CID 171613144
2-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]acetaldehyde;1,4-dioxane
CID 171613555
5-bromo-6-chloro-1-(oxan-2-yl)indazole
CID 139347721
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
methyl (2E,4E)-5-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]penta-2,4-dienoate
CID 171613507

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]acetaldehyde?
The IUPAC name of 2-[(1S,2S)-2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]acetaldehyde (CID 177330332) is 2-[(1S,2S)-2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]acetaldehyde.
What is the SMILES notation for 2-[(1S,2S)-2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]acetaldehyde?
The canonical SMILES for 2-[(1S,2S)-2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]acetaldehyde is O=CC[C@@H]1C[C@@H]1c1c(Cl)cc2c(cnn2C2CCCCO2)c1Br.
What is the InChIKey of 2-[(1S,2S)-2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]acetaldehyde?
The InChIKey is WUCNCJWHNAOYSQ-SPJRPDJQSA-N. The full InChI is InChI=1S/C17H18BrClN2O2/c18-17-12-9-20-21(15-3-1-2-6-23-15)14(12)8-13(19)16(17)11-7-10(11)4-5-22/h5,8-11,15H,1-4,6-7H2/t10-,11+,15?/m1/s1.
What are the key properties of 2-[(1S,2S)-2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]acetaldehyde?
2-[(1S,2S)-2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]acetaldehyde has a molecular weight of 397.70 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]acetaldehyde is sourced from PubChem (CID 177330332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).