methyl (2R)-4-[6-[2-(3-aminophenyl)ethyl]-1H-indazol-3-yl]-2-methyl-4-oxobutanoate;methyl (2R)-2-methyl-4-[6-[2-(3-nitrophenyl)ethyl]-1H-indazol-3-yl]-4-oxobutanoate

C42H44N6O8 — CID 158040183

IUPACmethyl (2R)-4-[6-[2-(3-aminophenyl)ethyl]-1H-indazol-3-yl]-2-methyl-4-oxobutanoate;methyl (2R)-2-methyl-4-[6-[2-(3-nitrophenyl)ethyl]-1H-indazol-3-yl]-4-oxobutanoate
SMILESCOC(=O)[C@H](C)CC(=O)c1n[nH]c2cc(CCc3cccc(N)c3)ccc12.COC(=O)[C@H](C)CC(=O)c1n[nH]c2cc(CCc3cccc([N+](=O)[O-])c3)ccc12
InChIInChI=1S/C21H21N3O5.C21H23N3O3/c1-13(21(26)29-2)10-19(25)20-17-9-8-15(12-18(17)22-23-20)7-6-14-4-3-5-16(11-14)24(27)28;1-13(21(26)27-2)10-19(25)20-17-9-8-15(12-18(17)23-24-20)7-6-14-4-3-5-16(22)11-14/h3-5,8-9,11-13H,6-7,10H2,1-2H3,(H,22,23);3-5,8-9,11-13H,6-7,10,22H2,1-2H3,(H,23,24)/t2*13-/m11/s1
InChIKeyFIGISMIVXMPBCV-DKAPBGRZSA-N
MW760.85 g/mol
LogP6.95
Rot. Bonds15

About methyl (2R)-4-[6-[2-(3-aminophenyl)ethyl]-1H-indazol-3-yl]-2-methyl-4-oxobutanoate;methyl (2R)-2-methyl-4-[6-[2-(3-nitrophenyl)ethyl]-1H-indazol-3-yl]-4-oxobutanoate

methyl (2R)-4-[6-[2-(3-aminophenyl)ethyl]-1H-indazol-3-yl]-2-methyl-4-oxobutanoate;methyl (2R)-2-methyl-4-[6-[2-(3-nitrophenyl)ethyl]-1H-indazol-3-yl]-4-oxobutanoate (PubChem CID 158040183) has the molecular formula C42H44N6O8 and a molecular weight of 760.85 g/mol. Its IUPAC name is methyl (2R)-4-[6-[2-(3-aminophenyl)ethyl]-1H-indazol-3-yl]-2-methyl-4-oxobutanoate;methyl (2R)-2-methyl-4-[6-[2-(3-nitrophenyl)ethyl]-1H-indazol-3-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (2R)-4-[6-[2-(3-aminophenyl)ethyl]-1H-indazol-3-yl]-2-methyl-4-oxobutanoate;methyl (2R)-2-methyl-4-[6-[2-(3-nitrophenyl)ethyl]-1H-indazol-3-yl]-4-oxobutanoate
PubChem CID158040183
Molecular FormulaC42H44N6O8
Molecular Weight760.85 g/mol
Exact Mass760.32
IUPAC Namemethyl (2R)-4-[6-[2-(3-aminophenyl)ethyl]-1H-indazol-3-yl]-2-methyl-4-oxobutanoate;methyl (2R)-2-methyl-4-[6-[2-(3-nitrophenyl)ethyl]-1H-indazol-3-yl]-4-oxobutanoate
SMILESCOC(=O)[C@H](C)CC(=O)c1n[nH]c2cc(CCc3cccc(N)c3)ccc12.COC(=O)[C@H](C)CC(=O)c1n[nH]c2cc(CCc3cccc([N+](=O)[O-])c3)ccc12
InChIInChI=1S/C21H21N3O5.C21H23N3O3/c1-13(21(26)29-2)10-19(25)20-17-9-8-15(12-18(17)22-23-20)7-6-14-4-3-5-16(11-14)24(27)28;1-13(21(26)27-2)10-19(25)20-17-9-8-15(12-18(17)23-24-20)7-6-14-4-3-5-16(22)11-14/h3-5,8-9,11-13H,6-7,10H2,1-2H3,(H,22,23);3-5,8-9,11-13H,6-7,10,22H2,1-2H3,(H,23,24)/t2*13-/m11/s1
InChIKeyFIGISMIVXMPBCV-DKAPBGRZSA-N
XLogP6.95
TPSA213.26 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.85
LogP ≤ 56.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2R)-4-[6-[2-(3-aminophenyl)ethyl]-1H-indazol-3-yl]-2-methyl-4-oxobutanoate;methyl (2R)-2-methyl-4-[6-[2-(3-nitrophenyl)ethyl]-1H-indazol-3-yl]-4-oxobutanoate with MolForge

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Related Compounds

(2S)-2-amino-4-(6-amino-1H-indazol-3-yl)-4-oxobutanoic acid
CID 174979489
ethyl 6-(3-aminophenyl)-1H-indazole-3-carboxylate
CID 46235778
methyl 2-formamido-3-(3-nitrophenyl)propanoate
CID 23458865
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
3-(3-aminophenyl)-N-(3-nitrophenyl)propanamide
CID 115341147
N-(1-hydroxypropan-2-yl)-5-nitro-1H-indazole-3-carboxamide
CID 78856338
methyl 3-(3-nitrophenyl)-2-(2,2,2-trifluoroethylamino)propanoate
CID 154639209
methyl 2-methyl-3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoate
CID 133301364
N-benzyl-5-nitro-N-propan-2-yl-1H-indazole-3-carboxamide
CID 60550799
N-[(2S)-1-aminopropan-2-yl]-5-nitro-1H-indazole-3-carboxamide;hydrochloride
CID 120504848
N-(3-aminobutyl)-5-nitro-1H-indazole-3-carboxamide
CID 119495670
1-(3-nitrophenyl)propan-2-amine;hydrochloride
CID 22461228

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-[6-[2-(3-aminophenyl)ethyl]-1H-indazol-3-yl]-2-methyl-4-oxobutanoate;methyl (2R)-2-methyl-4-[6-[2-(3-nitrophenyl)ethyl]-1H-indazol-3-yl]-4-oxobutanoate?
The IUPAC name of methyl (2R)-4-[6-[2-(3-aminophenyl)ethyl]-1H-indazol-3-yl]-2-methyl-4-oxobutanoate;methyl (2R)-2-methyl-4-[6-[2-(3-nitrophenyl)ethyl]-1H-indazol-3-yl]-4-oxobutanoate (CID 158040183) is methyl (2R)-4-[6-[2-(3-aminophenyl)ethyl]-1H-indazol-3-yl]-2-methyl-4-oxobutanoate;methyl (2R)-2-methyl-4-[6-[2-(3-nitrophenyl)ethyl]-1H-indazol-3-yl]-4-oxobutanoate.
What is the SMILES notation for methyl (2R)-4-[6-[2-(3-aminophenyl)ethyl]-1H-indazol-3-yl]-2-methyl-4-oxobutanoate;methyl (2R)-2-methyl-4-[6-[2-(3-nitrophenyl)ethyl]-1H-indazol-3-yl]-4-oxobutanoate?
The canonical SMILES for methyl (2R)-4-[6-[2-(3-aminophenyl)ethyl]-1H-indazol-3-yl]-2-methyl-4-oxobutanoate;methyl (2R)-2-methyl-4-[6-[2-(3-nitrophenyl)ethyl]-1H-indazol-3-yl]-4-oxobutanoate is COC(=O)[C@H](C)CC(=O)c1n[nH]c2cc(CCc3cccc(N)c3)ccc12.COC(=O)[C@H](C)CC(=O)c1n[nH]c2cc(CCc3cccc([N+](=O)[O-])c3)ccc12.
What is the InChIKey of methyl (2R)-4-[6-[2-(3-aminophenyl)ethyl]-1H-indazol-3-yl]-2-methyl-4-oxobutanoate;methyl (2R)-2-methyl-4-[6-[2-(3-nitrophenyl)ethyl]-1H-indazol-3-yl]-4-oxobutanoate?
The InChIKey is FIGISMIVXMPBCV-DKAPBGRZSA-N. The full InChI is InChI=1S/C21H21N3O5.C21H23N3O3/c1-13(21(26)29-2)10-19(25)20-17-9-8-15(12-18(17)22-23-20)7-6-14-4-3-5-16(11-14)24(27)28;1-13(21(26)27-2)10-19(25)20-17-9-8-15(12-18(17)23-24-20)7-6-14-4-3-5-16(22)11-14/h3-5,8-9,11-13H,6-7,10H2,1-2H3,(H,22,23);3-5,8-9,11-13H,6-7,10,22H2,1-2H3,(H,23,24)/t2*13-/m11/s1.
What are the key properties of methyl (2R)-4-[6-[2-(3-aminophenyl)ethyl]-1H-indazol-3-yl]-2-methyl-4-oxobutanoate;methyl (2R)-2-methyl-4-[6-[2-(3-nitrophenyl)ethyl]-1H-indazol-3-yl]-4-oxobutanoate?
methyl (2R)-4-[6-[2-(3-aminophenyl)ethyl]-1H-indazol-3-yl]-2-methyl-4-oxobutanoate;methyl (2R)-2-methyl-4-[6-[2-(3-nitrophenyl)ethyl]-1H-indazol-3-yl]-4-oxobutanoate has a molecular weight of 760.85 g/mol, XLogP of 6.95, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-[6-[2-(3-aminophenyl)ethyl]-1H-indazol-3-yl]-2-methyl-4-oxobutanoate;methyl (2R)-2-methyl-4-[6-[2-(3-nitrophenyl)ethyl]-1H-indazol-3-yl]-4-oxobutanoate is sourced from PubChem (CID 158040183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).