methyl (2S)-2-(3,5-dimethylphenyl)-2-[[(6R)-4,5,6,7-tetrahydro-1H-indazole-6-carbonyl]amino]acetate

C19H23N3O3 — CID 124884147

IUPACmethyl (2S)-2-(3,5-dimethylphenyl)-2-[[(6R)-4,5,6,7-tetrahydro-1H-indazole-6-carbonyl]amino]acetate
SMILESCOC(=O)[C@@H](NC(=O)[C@@H]1CCc2cn[nH]c2C1)c1cc(C)cc(C)c1
InChIInChI=1S/C19H23N3O3/c1-11-6-12(2)8-15(7-11)17(19(24)25-3)21-18(23)13-4-5-14-10-20-22-16(14)9-13/h6-8,10,13,17H,4-5,9H2,1-3H3,(H,20,22)(H,21,23)/t13-,17+/m1/s1
InChIKeyXRIVRNXDNGIGPM-DYVFJYSZSA-N
MW341.41 g/mol
LogP2.16
Rot. Bonds4

About methyl (2S)-2-(3,5-dimethylphenyl)-2-[[(6R)-4,5,6,7-tetrahydro-1H-indazole-6-carbonyl]amino]acetate

methyl (2S)-2-(3,5-dimethylphenyl)-2-[[(6R)-4,5,6,7-tetrahydro-1H-indazole-6-carbonyl]amino]acetate (PubChem CID 124884147) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is methyl (2S)-2-(3,5-dimethylphenyl)-2-[[(6R)-4,5,6,7-tetrahydro-1H-indazole-6-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(3,5-dimethylphenyl)-2-[[(6R)-4,5,6,7-tetrahydro-1H-indazole-6-carbonyl]amino]acetate
PubChem CID124884147
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Namemethyl (2S)-2-(3,5-dimethylphenyl)-2-[[(6R)-4,5,6,7-tetrahydro-1H-indazole-6-carbonyl]amino]acetate
SMILESCOC(=O)[C@@H](NC(=O)[C@@H]1CCc2cn[nH]c2C1)c1cc(C)cc(C)c1
InChIInChI=1S/C19H23N3O3/c1-11-6-12(2)8-15(7-11)17(19(24)25-3)21-18(23)13-4-5-14-10-20-22-16(14)9-13/h6-8,10,13,17H,4-5,9H2,1-3H3,(H,20,22)(H,21,23)/t13-,17+/m1/s1
InChIKeyXRIVRNXDNGIGPM-DYVFJYSZSA-N
XLogP2.16
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-(3,5-dimethylphenyl)-2-[[(6R)-4,5,6,7-tetrahydro-1H-indazole-6-carbonyl]amino]acetate with MolForge

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Related Compounds

methyl 4,5,6,7-tetrahydro-1H-indazole-6-carboxylate
CID 54595497
methyl 2-(3-methylphenyl)-2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonylamino)acetate
CID 90640248
(6S)-4,5,6,7-tetrahydro-1H-indazole-6-carboxamide
CID 129322075
methyl 2-(4-fluorophenyl)-2-(4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonylamino)acetate
CID 90640250
(6S)-4,5,6,7-tetrahydro-1H-indazole-6-carboxylic acid
CID 95566509
N-(2,4-difluoro-5-methylphenyl)sulfonyl-4,5,6,7-tetrahydro-1H-indazole-6-carboxamide
CID 102559373
methyl 2-(4-fluorophenyl)-2-[(2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)amino]acetate
CID 90640655
methyl 2-(4-chlorophenyl)-2-[(2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)amino]acetate
CID 90640656
methyl (5R)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-5-carboxylate
CID 99996671
N-(3-chloro-4-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-indazole-6-carboxamide
CID 86785947
N-[2-methoxy-1-(5-methylfuran-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide
CID 75390426
N-[2-(2,6-difluoro-4-hydroxyphenyl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-6-carboxamide
CID 136566343

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(3,5-dimethylphenyl)-2-[[(6R)-4,5,6,7-tetrahydro-1H-indazole-6-carbonyl]amino]acetate?
The IUPAC name of methyl (2S)-2-(3,5-dimethylphenyl)-2-[[(6R)-4,5,6,7-tetrahydro-1H-indazole-6-carbonyl]amino]acetate (CID 124884147) is methyl (2S)-2-(3,5-dimethylphenyl)-2-[[(6R)-4,5,6,7-tetrahydro-1H-indazole-6-carbonyl]amino]acetate.
What is the SMILES notation for methyl (2S)-2-(3,5-dimethylphenyl)-2-[[(6R)-4,5,6,7-tetrahydro-1H-indazole-6-carbonyl]amino]acetate?
The canonical SMILES for methyl (2S)-2-(3,5-dimethylphenyl)-2-[[(6R)-4,5,6,7-tetrahydro-1H-indazole-6-carbonyl]amino]acetate is COC(=O)[C@@H](NC(=O)[C@@H]1CCc2cn[nH]c2C1)c1cc(C)cc(C)c1.
What is the InChIKey of methyl (2S)-2-(3,5-dimethylphenyl)-2-[[(6R)-4,5,6,7-tetrahydro-1H-indazole-6-carbonyl]amino]acetate?
The InChIKey is XRIVRNXDNGIGPM-DYVFJYSZSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-11-6-12(2)8-15(7-11)17(19(24)25-3)21-18(23)13-4-5-14-10-20-22-16(14)9-13/h6-8,10,13,17H,4-5,9H2,1-3H3,(H,20,22)(H,21,23)/t13-,17+/m1/s1.
What are the key properties of methyl (2S)-2-(3,5-dimethylphenyl)-2-[[(6R)-4,5,6,7-tetrahydro-1H-indazole-6-carbonyl]amino]acetate?
methyl (2S)-2-(3,5-dimethylphenyl)-2-[[(6R)-4,5,6,7-tetrahydro-1H-indazole-6-carbonyl]amino]acetate has a molecular weight of 341.41 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(3,5-dimethylphenyl)-2-[[(6R)-4,5,6,7-tetrahydro-1H-indazole-6-carbonyl]amino]acetate is sourced from PubChem (CID 124884147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).