ethyl 6-[2-[[(2R)-2-(3-aminophenyl)-2-methoxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-(oxan-2-yl)indazole-3-carboxylate

C31H42N4O7 — CID 70660048

IUPACethyl 6-[2-[[(2R)-2-(3-aminophenyl)-2-methoxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-(oxan-2-yl)indazole-3-carboxylate
SMILESCCOC(=O)c1nn(C2CCCCO2)c2cc(OCCN(C[C@H](OC)c3cccc(N)c3)C(=O)OC(C)(C)C)ccc12
InChIInChI=1S/C31H42N4O7/c1-6-39-29(36)28-24-14-13-23(19-25(24)35(33-28)27-12-7-8-16-41-27)40-17-15-34(30(37)42-31(2,3)4)20-26(38-5)21-10-9-11-22(32)18-21/h9-11,13-14,18-19,26-27H,6-8,12,15-17,20,32H2,1-5H3/t26-,27?/m0/s1
InChIKeyWTGBLEMYUXQUFM-QBHOUYDASA-N
MW582.70 g/mol
LogP5.50
Rot. Bonds11

About ethyl 6-[2-[[(2R)-2-(3-aminophenyl)-2-methoxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-(oxan-2-yl)indazole-3-carboxylate

ethyl 6-[2-[[(2R)-2-(3-aminophenyl)-2-methoxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-(oxan-2-yl)indazole-3-carboxylate (PubChem CID 70660048) has the molecular formula C31H42N4O7 and a molecular weight of 582.70 g/mol. Its IUPAC name is ethyl 6-[2-[[(2R)-2-(3-aminophenyl)-2-methoxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-(oxan-2-yl)indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-[[(2R)-2-(3-aminophenyl)-2-methoxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-(oxan-2-yl)indazole-3-carboxylate
PubChem CID70660048
Molecular FormulaC31H42N4O7
Molecular Weight582.70 g/mol
Exact Mass582.31
IUPAC Nameethyl 6-[2-[[(2R)-2-(3-aminophenyl)-2-methoxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-(oxan-2-yl)indazole-3-carboxylate
SMILESCCOC(=O)c1nn(C2CCCCO2)c2cc(OCCN(C[C@H](OC)c3cccc(N)c3)C(=O)OC(C)(C)C)ccc12
InChIInChI=1S/C31H42N4O7/c1-6-39-29(36)28-24-14-13-23(19-25(24)35(33-28)27-12-7-8-16-41-27)40-17-15-34(30(37)42-31(2,3)4)20-26(38-5)21-10-9-11-22(32)18-21/h9-11,13-14,18-19,26-27H,6-8,12,15-17,20,32H2,1-5H3/t26-,27?/m0/s1
InChIKeyWTGBLEMYUXQUFM-QBHOUYDASA-N
XLogP5.50
TPSA127.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.70
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6-[2-[[2-(3-aminophenyl)-2-[ethyl(methylidene)-λ4-sulfanyl]oxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate
CID 163860728
ethyl 6-[tert-butyl(diphenyl)silyl]oxy-1-(oxan-2-yl)indazole-3-carboxylate
CID 59370763
ethyl 6-nitro-1-(oxan-2-yl)indazole-3-carboxylate
CID 170986033
tert-butyl 6-[2-[[2-(3-amino-4-chlorophenyl)-2-triethylsilyloxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate
CID 67330025
ethyl 6-(2-methyl-5-nitroanilino)-1-(oxan-2-yl)indazole-3-carboxylate
CID 148514269
tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]ethyl]carbamate
CID 158163994
ethyl (Z)-4-[2-[(3R)-3,4-dimethyl-2-[1-(oxan-2-yl)indazol-5-yl]-1-phenylpentan-2-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorobut-2-enoate
CID 145199644
ethyl 3-iodo-1-(oxan-2-yl)indazole-5-carboxylate
CID 165127694
tert-butyl N-[2-[4-[1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl]carbamate
CID 175353524
ethyl 4-bromo-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylate
CID 135343158
tert-butyl N-methyl-N-[2-[methyl-[[5-(4-nitrophenoxy)-1-(oxan-2-yl)indazol-3-yl]methyl]amino]ethyl]carbamate
CID 90460303
ethyl 5-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methyl-1-[(2R)-oxan-2-yl]pyrazole-4-carboxylate
CID 90460871

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[[(2R)-2-(3-aminophenyl)-2-methoxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-(oxan-2-yl)indazole-3-carboxylate?
The IUPAC name of ethyl 6-[2-[[(2R)-2-(3-aminophenyl)-2-methoxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-(oxan-2-yl)indazole-3-carboxylate (CID 70660048) is ethyl 6-[2-[[(2R)-2-(3-aminophenyl)-2-methoxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-(oxan-2-yl)indazole-3-carboxylate.
What is the SMILES notation for ethyl 6-[2-[[(2R)-2-(3-aminophenyl)-2-methoxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-(oxan-2-yl)indazole-3-carboxylate?
The canonical SMILES for ethyl 6-[2-[[(2R)-2-(3-aminophenyl)-2-methoxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-(oxan-2-yl)indazole-3-carboxylate is CCOC(=O)c1nn(C2CCCCO2)c2cc(OCCN(C[C@H](OC)c3cccc(N)c3)C(=O)OC(C)(C)C)ccc12.
What is the InChIKey of ethyl 6-[2-[[(2R)-2-(3-aminophenyl)-2-methoxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-(oxan-2-yl)indazole-3-carboxylate?
The InChIKey is WTGBLEMYUXQUFM-QBHOUYDASA-N. The full InChI is InChI=1S/C31H42N4O7/c1-6-39-29(36)28-24-14-13-23(19-25(24)35(33-28)27-12-7-8-16-41-27)40-17-15-34(30(37)42-31(2,3)4)20-26(38-5)21-10-9-11-22(32)18-21/h9-11,13-14,18-19,26-27H,6-8,12,15-17,20,32H2,1-5H3/t26-,27?/m0/s1.
What are the key properties of ethyl 6-[2-[[(2R)-2-(3-aminophenyl)-2-methoxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-(oxan-2-yl)indazole-3-carboxylate?
ethyl 6-[2-[[(2R)-2-(3-aminophenyl)-2-methoxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-(oxan-2-yl)indazole-3-carboxylate has a molecular weight of 582.70 g/mol, XLogP of 5.50, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-[[(2R)-2-(3-aminophenyl)-2-methoxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-(oxan-2-yl)indazole-3-carboxylate is sourced from PubChem (CID 70660048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).