[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-(1H-indazole-3-carbonylamino)propanoate

C22H23FN4O4 — CID 51135167

IUPAC[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-(1H-indazole-3-carbonylamino)propanoate
SMILESCCN(Cc1cccc(F)c1)C(=O)COC(=O)CCNC(=O)c1n[nH]c2ccccc12
InChIInChI=1S/C22H23FN4O4/c1-2-27(13-15-6-5-7-16(23)12-15)19(28)14-31-20(29)10-11-24-22(30)21-17-8-3-4-9-18(17)25-26-21/h3-9,12H,2,10-11,13-14H2,1H3,(H,24,30)(H,25,26)
InChIKeyLYMOGLKOCSMHSH-UHFFFAOYSA-N
MW426.45 g/mol
LogP2.41
Rot. Bonds9

About [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-(1H-indazole-3-carbonylamino)propanoate

[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-(1H-indazole-3-carbonylamino)propanoate (PubChem CID 51135167) has the molecular formula C22H23FN4O4 and a molecular weight of 426.45 g/mol. Its IUPAC name is [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-(1H-indazole-3-carbonylamino)propanoate.

Molecular Properties

Compound Name[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-(1H-indazole-3-carbonylamino)propanoate
PubChem CID51135167
Molecular FormulaC22H23FN4O4
Molecular Weight426.45 g/mol
Exact Mass426.17
IUPAC Name[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-(1H-indazole-3-carbonylamino)propanoate
SMILESCCN(Cc1cccc(F)c1)C(=O)COC(=O)CCNC(=O)c1n[nH]c2ccccc12
InChIInChI=1S/C22H23FN4O4/c1-2-27(13-15-6-5-7-16(23)12-15)19(28)14-31-20(29)10-11-24-22(30)21-17-8-3-4-9-18(17)25-26-21/h3-9,12H,2,10-11,13-14H2,1H3,(H,24,30)(H,25,26)
InChIKeyLYMOGLKOCSMHSH-UHFFFAOYSA-N
XLogP2.41
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(diethylamino)-3-oxopropyl]-1H-indazole-3-carboxamide
CID 61149810
N-[2-(3-fluorophenyl)ethyl]-1H-indazole-3-carboxamide
CID 17397516
ethyl 4-(1H-indazole-3-carbonylamino)butanoate
CID 60637293
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1H-indazole-3-carboxamide
CID 47827735
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-(2,3-dimethoxyphenyl)propanoate
CID 55404129
[2-(diethylamino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2534560
[2-(2-methylanilino)-2-oxoethyl] 3-(1H-indazole-3-carbonylamino)propanoate
CID 99434673
N-(3-amino-3-oxopropyl)-1H-indazole-3-carboxamide
CID 63081541
[2-[benzyl(ethyl)amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734310
N-[3-[benzyl(methyl)amino]propyl]-1H-indazole-3-carboxamide
CID 41277760
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 55398796
2-chloro-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 9317159

Frequently Asked Questions

What is the IUPAC name of [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-(1H-indazole-3-carbonylamino)propanoate?
The IUPAC name of [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-(1H-indazole-3-carbonylamino)propanoate (CID 51135167) is [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-(1H-indazole-3-carbonylamino)propanoate.
What is the SMILES notation for [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-(1H-indazole-3-carbonylamino)propanoate?
The canonical SMILES for [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-(1H-indazole-3-carbonylamino)propanoate is CCN(Cc1cccc(F)c1)C(=O)COC(=O)CCNC(=O)c1n[nH]c2ccccc12.
What is the InChIKey of [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-(1H-indazole-3-carbonylamino)propanoate?
The InChIKey is LYMOGLKOCSMHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O4/c1-2-27(13-15-6-5-7-16(23)12-15)19(28)14-31-20(29)10-11-24-22(30)21-17-8-3-4-9-18(17)25-26-21/h3-9,12H,2,10-11,13-14H2,1H3,(H,24,30)(H,25,26).
What are the key properties of [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-(1H-indazole-3-carbonylamino)propanoate?
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-(1H-indazole-3-carbonylamino)propanoate has a molecular weight of 426.45 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-(1H-indazole-3-carbonylamino)propanoate is sourced from PubChem (CID 51135167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).