[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1H-indazole-6-carboxylate

C19H18N2O3 — CID 33058114

IUPAC[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1H-indazole-6-carboxylate
SMILESCc1ccc(C(=O)[C@H](C)OC(=O)c2ccc3cn[nH]c3c2)cc1C
InChIInChI=1S/C19H18N2O3/c1-11-4-5-14(8-12(11)2)18(22)13(3)24-19(23)15-6-7-16-10-20-21-17(16)9-15/h4-10,13H,1-3H3,(H,20,21)/t13-/m0/s1
InChIKeyDRWPOUSLHOYPCL-ZDUSSCGKSA-N
MW322.36 g/mol
LogP3.61
Rot. Bonds4

About [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1H-indazole-6-carboxylate

[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1H-indazole-6-carboxylate (PubChem CID 33058114) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1H-indazole-6-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1H-indazole-6-carboxylate
PubChem CID33058114
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1H-indazole-6-carboxylate
SMILESCc1ccc(C(=O)[C@H](C)OC(=O)c2ccc3cn[nH]c3c2)cc1C
InChIInChI=1S/C19H18N2O3/c1-11-4-5-14(8-12(11)2)18(22)13(3)24-19(23)15-6-7-16-10-20-21-17(16)9-15/h4-10,13H,1-3H3,(H,20,21)/t13-/m0/s1
InChIKeyDRWPOUSLHOYPCL-ZDUSSCGKSA-N
XLogP3.61
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 1H-indazole-6-carboxylate
CID 33056357
[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 1H-indazole-6-carboxylate
CID 55528394
[(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 1H-indazole-6-carboxylate
CID 33059231
[(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1H-indazole-6-carboxylate
CID 33062307
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 29459891
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7703006
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-methyl-1,2-oxazole-5-carboxylate
CID 71853505
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-tert-butylbenzoate
CID 7891842
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 957246
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7764866
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 7811440
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549665

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1H-indazole-6-carboxylate?
The IUPAC name of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1H-indazole-6-carboxylate (CID 33058114) is [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1H-indazole-6-carboxylate.
What is the SMILES notation for [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1H-indazole-6-carboxylate?
The canonical SMILES for [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1H-indazole-6-carboxylate is Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccc3cn[nH]c3c2)cc1C.
What is the InChIKey of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1H-indazole-6-carboxylate?
The InChIKey is DRWPOUSLHOYPCL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-11-4-5-14(8-12(11)2)18(22)13(3)24-19(23)15-6-7-16-10-20-21-17(16)9-15/h4-10,13H,1-3H3,(H,20,21)/t13-/m0/s1.
What are the key properties of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1H-indazole-6-carboxylate?
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1H-indazole-6-carboxylate has a molecular weight of 322.36 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1H-indazole-6-carboxylate is sourced from PubChem (CID 33058114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).