methyl 1-[1-(4-bromophenyl)ethyl]-4-chloroindazole-7-carboxylate

C17H14BrClN2O2 — CID 153439806

IUPACmethyl 1-[1-(4-bromophenyl)ethyl]-4-chloroindazole-7-carboxylate
SMILESCOC(=O)c1ccc(Cl)c2cnn(C(C)c3ccc(Br)cc3)c12
InChIInChI=1S/C17H14BrClN2O2/c1-10(11-3-5-12(18)6-4-11)21-16-13(17(22)23-2)7-8-15(19)14(16)9-20-21/h3-10H,1-2H3
InChIKeyOVGWWYRYTRNNKA-UHFFFAOYSA-N
MW393.67 g/mol
LogP4.85
Rot. Bonds3

About methyl 1-[1-(4-bromophenyl)ethyl]-4-chloroindazole-7-carboxylate

methyl 1-[1-(4-bromophenyl)ethyl]-4-chloroindazole-7-carboxylate (PubChem CID 153439806) has the molecular formula C17H14BrClN2O2 and a molecular weight of 393.67 g/mol. Its IUPAC name is methyl 1-[1-(4-bromophenyl)ethyl]-4-chloroindazole-7-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-(4-bromophenyl)ethyl]-4-chloroindazole-7-carboxylate
PubChem CID153439806
Molecular FormulaC17H14BrClN2O2
Molecular Weight393.67 g/mol
Exact Mass391.99
IUPAC Namemethyl 1-[1-(4-bromophenyl)ethyl]-4-chloroindazole-7-carboxylate
SMILESCOC(=O)c1ccc(Cl)c2cnn(C(C)c3ccc(Br)cc3)c12
InChIInChI=1S/C17H14BrClN2O2/c1-10(11-3-5-12(18)6-4-11)21-16-13(17(22)23-2)7-8-15(19)14(16)9-20-21/h3-10H,1-2H3
InChIKeyOVGWWYRYTRNNKA-UHFFFAOYSA-N
XLogP4.85
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.67
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[1-(4-bromophenyl)ethyl]indazole-7-carboxylate
CID 153439790
methyl 7-chloro-3-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzotriazole-4-carboxylate
CID 170561620
methyl 4-bromo-1-methylindazole-7-carboxylate
CID 131382955
methyl 5-(4-bromophenyl)sulfanyl-2-chlorobenzoate
CID 91876694
methyl 2-[1-(4-bromophenyl)ethylamino]-5-chlorobenzoate
CID 43678801
methyl 3-bromo-4-chloro-2-hydroxybenzoate
CID 171027268
2-[[4-chloro-1-[(1S)-1-[4-(2-ethoxy-4-pyridinyl)phenyl]ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 155600096
methyl 1-[1-(5-cyclopropylpyrazin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carboxylate
CID 166161907
methyl 1,4-dimethylindazole-7-carboxylate
CID 58524149
methyl 4-bromo-2-(2-chloropropanoyl)benzoate
CID 134648660
methyl 5-amino-1-[1-(4-bromophenyl)ethyl]-2-ethylimidazole-4-carboxylate
CID 103545043
methyl 3-chloropyridine-4-carboxylate
CID 15324397

Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-(4-bromophenyl)ethyl]-4-chloroindazole-7-carboxylate?
The IUPAC name of methyl 1-[1-(4-bromophenyl)ethyl]-4-chloroindazole-7-carboxylate (CID 153439806) is methyl 1-[1-(4-bromophenyl)ethyl]-4-chloroindazole-7-carboxylate.
What is the SMILES notation for methyl 1-[1-(4-bromophenyl)ethyl]-4-chloroindazole-7-carboxylate?
The canonical SMILES for methyl 1-[1-(4-bromophenyl)ethyl]-4-chloroindazole-7-carboxylate is COC(=O)c1ccc(Cl)c2cnn(C(C)c3ccc(Br)cc3)c12.
What is the InChIKey of methyl 1-[1-(4-bromophenyl)ethyl]-4-chloroindazole-7-carboxylate?
The InChIKey is OVGWWYRYTRNNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN2O2/c1-10(11-3-5-12(18)6-4-11)21-16-13(17(22)23-2)7-8-15(19)14(16)9-20-21/h3-10H,1-2H3.
What are the key properties of methyl 1-[1-(4-bromophenyl)ethyl]-4-chloroindazole-7-carboxylate?
methyl 1-[1-(4-bromophenyl)ethyl]-4-chloroindazole-7-carboxylate has a molecular weight of 393.67 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-(4-bromophenyl)ethyl]-4-chloroindazole-7-carboxylate is sourced from PubChem (CID 153439806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).