ethyl N-[[1-[(4-fluorophenyl)methyl]-3-[2-oxo-2-(pyridin-4-ylamino)acetyl]indol-5-yl]methyl]carbamate

C26H23FN4O4 — CID 11540127

IUPACethyl N-[[1-[(4-fluorophenyl)methyl]-3-[2-oxo-2-(pyridin-4-ylamino)acetyl]indol-5-yl]methyl]carbamate
SMILESCCOC(=O)NCc1ccc2c(c1)c(C(=O)C(=O)Nc1ccncc1)cn2Cc1ccc(F)cc1
InChIInChI=1S/C26H23FN4O4/c1-2-35-26(34)29-14-18-5-8-23-21(13-18)22(16-31(23)15-17-3-6-19(27)7-4-17)24(32)25(33)30-20-9-11-28-12-10-20/h3-13,16H,2,14-15H2,1H3,(H,29,34)(H,28,30,33)
InChIKeyDZVMSHVROJVOSS-UHFFFAOYSA-N
MW474.49 g/mol
LogP4.29
Rot. Bonds8

About ethyl N-[[1-[(4-fluorophenyl)methyl]-3-[2-oxo-2-(pyridin-4-ylamino)acetyl]indol-5-yl]methyl]carbamate

ethyl N-[[1-[(4-fluorophenyl)methyl]-3-[2-oxo-2-(pyridin-4-ylamino)acetyl]indol-5-yl]methyl]carbamate (PubChem CID 11540127) has the molecular formula C26H23FN4O4 and a molecular weight of 474.49 g/mol. Its IUPAC name is ethyl N-[[1-[(4-fluorophenyl)methyl]-3-[2-oxo-2-(pyridin-4-ylamino)acetyl]indol-5-yl]methyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[1-[(4-fluorophenyl)methyl]-3-[2-oxo-2-(pyridin-4-ylamino)acetyl]indol-5-yl]methyl]carbamate
PubChem CID11540127
Molecular FormulaC26H23FN4O4
Molecular Weight474.49 g/mol
Exact Mass474.17
IUPAC Nameethyl N-[[1-[(4-fluorophenyl)methyl]-3-[2-oxo-2-(pyridin-4-ylamino)acetyl]indol-5-yl]methyl]carbamate
SMILESCCOC(=O)NCc1ccc2c(c1)c(C(=O)C(=O)Nc1ccncc1)cn2Cc1ccc(F)cc1
InChIInChI=1S/C26H23FN4O4/c1-2-35-26(34)29-14-18-5-8-23-21(13-18)22(16-31(23)15-17-3-6-19(27)7-4-17)24(32)25(33)30-20-9-11-28-12-10-20/h3-13,16H,2,14-15H2,1H3,(H,29,34)(H,28,30,33)
InChIKeyDZVMSHVROJVOSS-UHFFFAOYSA-N
XLogP4.29
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(4-chlorophenyl)methyl]-5-methoxyindol-3-yl]-2-oxo-N-pyridin-4-ylacetamide
CID 25144411
1-(chloromethyl)-4-fluorobenzene;1-[(4-fluorophenyl)methyl]indole;2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;4-methylpyridine
CID 91077289
N-(4-bromophenyl)-2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetamide
CID 46227998
N-(2,6-dichlorophenyl)-2-[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]-2-oxoacetamide
CID 110167918
[3-[2-[(3,5-dichloro-4-pyridinyl)amino]-2-oxoacetyl]-1-[(4-fluorophenyl)methyl]indol-5-yl] acetate
CID 15429129
N-(3-chloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]-2-oxoacetamide
CID 110167937
N-(3,5-dichloro-2-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]-2-oxoacetamide
CID 91341102
N-(3-chloro-4-pyridinyl)-2-[5-hydroxy-1-[(4-methylphenyl)methyl]indol-3-yl]-2-oxoacetamide
CID 58806260
2-[1-(cyclopentylmethyl)-5-hydroxyindol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;hydrate
CID 110167914
dipotassium;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]-2-oxoacetamide;carbonate
CID 157152632
2-(1-benzylindol-3-yl)-N-(4-methoxyphenyl)-2-oxoacetamide
CID 155797600
ethyl 6-methyl-4-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carboxylate
CID 143904177

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[1-[(4-fluorophenyl)methyl]-3-[2-oxo-2-(pyridin-4-ylamino)acetyl]indol-5-yl]methyl]carbamate?
The IUPAC name of ethyl N-[[1-[(4-fluorophenyl)methyl]-3-[2-oxo-2-(pyridin-4-ylamino)acetyl]indol-5-yl]methyl]carbamate (CID 11540127) is ethyl N-[[1-[(4-fluorophenyl)methyl]-3-[2-oxo-2-(pyridin-4-ylamino)acetyl]indol-5-yl]methyl]carbamate.
What is the SMILES notation for ethyl N-[[1-[(4-fluorophenyl)methyl]-3-[2-oxo-2-(pyridin-4-ylamino)acetyl]indol-5-yl]methyl]carbamate?
The canonical SMILES for ethyl N-[[1-[(4-fluorophenyl)methyl]-3-[2-oxo-2-(pyridin-4-ylamino)acetyl]indol-5-yl]methyl]carbamate is CCOC(=O)NCc1ccc2c(c1)c(C(=O)C(=O)Nc1ccncc1)cn2Cc1ccc(F)cc1.
What is the InChIKey of ethyl N-[[1-[(4-fluorophenyl)methyl]-3-[2-oxo-2-(pyridin-4-ylamino)acetyl]indol-5-yl]methyl]carbamate?
The InChIKey is DZVMSHVROJVOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O4/c1-2-35-26(34)29-14-18-5-8-23-21(13-18)22(16-31(23)15-17-3-6-19(27)7-4-17)24(32)25(33)30-20-9-11-28-12-10-20/h3-13,16H,2,14-15H2,1H3,(H,29,34)(H,28,30,33).
What are the key properties of ethyl N-[[1-[(4-fluorophenyl)methyl]-3-[2-oxo-2-(pyridin-4-ylamino)acetyl]indol-5-yl]methyl]carbamate?
ethyl N-[[1-[(4-fluorophenyl)methyl]-3-[2-oxo-2-(pyridin-4-ylamino)acetyl]indol-5-yl]methyl]carbamate has a molecular weight of 474.49 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[1-[(4-fluorophenyl)methyl]-3-[2-oxo-2-(pyridin-4-ylamino)acetyl]indol-5-yl]methyl]carbamate is sourced from PubChem (CID 11540127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).