ethyl 5-[[2-[(4-methylphenyl)carbamoylamino]acetyl]amino]-1H-indole-2-carboxylate

C21H22N4O4 — CID 71460930

IUPACethyl 5-[[2-[(4-methylphenyl)carbamoylamino]acetyl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)CNC(=O)Nc3ccc(C)cc3)ccc2[nH]1
InChIInChI=1S/C21H22N4O4/c1-3-29-20(27)18-11-14-10-16(8-9-17(14)25-18)23-19(26)12-22-21(28)24-15-6-4-13(2)5-7-15/h4-11,25H,3,12H2,1-2H3,(H,23,26)(H2,22,24,28)
InChIKeyUJJKORICSQAZGJ-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.41
Rot. Bonds6

About ethyl 5-[[2-[(4-methylphenyl)carbamoylamino]acetyl]amino]-1H-indole-2-carboxylate

ethyl 5-[[2-[(4-methylphenyl)carbamoylamino]acetyl]amino]-1H-indole-2-carboxylate (PubChem CID 71460930) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is ethyl 5-[[2-[(4-methylphenyl)carbamoylamino]acetyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-[(4-methylphenyl)carbamoylamino]acetyl]amino]-1H-indole-2-carboxylate
PubChem CID71460930
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Nameethyl 5-[[2-[(4-methylphenyl)carbamoylamino]acetyl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)CNC(=O)Nc3ccc(C)cc3)ccc2[nH]1
InChIInChI=1S/C21H22N4O4/c1-3-29-20(27)18-11-14-10-16(8-9-17(14)25-18)23-19(26)12-22-21(28)24-15-6-4-13(2)5-7-15/h4-11,25H,3,12H2,1-2H3,(H,23,26)(H2,22,24,28)
InChIKeyUJJKORICSQAZGJ-UHFFFAOYSA-N
XLogP3.41
TPSA112.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-[[4-[(2-ethoxycarbonyl-1H-indol-5-yl)amino]-4-oxobutanoyl]amino]-1H-indole-2-carboxylate
CID 71513334
5-[[2-[(4-methoxyphenyl)carbamoylamino]acetyl]amino]-1H-indole-2-carboxylic acid
CID 71451934
ethyl 5-tert-butyl-1H-indole-2-carboxylate
CID 4714960
diethyl 1,7-dihydropyrrolo[3,2-f]indole-2,6-dicarboxylate
CID 12575837
ethyl 5-[[(2S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 126493458
ethyl 5-[[4-(4-acetylpiperazin-1-yl)-2-amino-4-oxobutanoyl]amino]-1H-indole-2-carboxylate
CID 175145443
2-[(4-methylphenyl)carbamoylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 51579223
ethyl 5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1H-indole-2-carboxylate
CID 16752708
ethyl 5-[[1-(3-hydroxy-4-methoxyphenyl)cyclopropanecarbonyl]amino]-1H-indole-2-carboxylate
CID 163883552
ethane;ethyl 1H-indole-2-carboxylate
CID 91376411
ethyl 5-[(7-methoxyisoquinoline-3-carbonyl)amino]-1H-indole-2-carboxylate
CID 10596479
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 1H-indole-2-carboxylate
CID 27269010

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-[(4-methylphenyl)carbamoylamino]acetyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-[[2-[(4-methylphenyl)carbamoylamino]acetyl]amino]-1H-indole-2-carboxylate (CID 71460930) is ethyl 5-[[2-[(4-methylphenyl)carbamoylamino]acetyl]amino]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-[[2-[(4-methylphenyl)carbamoylamino]acetyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-[[2-[(4-methylphenyl)carbamoylamino]acetyl]amino]-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(NC(=O)CNC(=O)Nc3ccc(C)cc3)ccc2[nH]1.
What is the InChIKey of ethyl 5-[[2-[(4-methylphenyl)carbamoylamino]acetyl]amino]-1H-indole-2-carboxylate?
The InChIKey is UJJKORICSQAZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-3-29-20(27)18-11-14-10-16(8-9-17(14)25-18)23-19(26)12-22-21(28)24-15-6-4-13(2)5-7-15/h4-11,25H,3,12H2,1-2H3,(H,23,26)(H2,22,24,28).
What are the key properties of ethyl 5-[[2-[(4-methylphenyl)carbamoylamino]acetyl]amino]-1H-indole-2-carboxylate?
ethyl 5-[[2-[(4-methylphenyl)carbamoylamino]acetyl]amino]-1H-indole-2-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 3.41, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-[(4-methylphenyl)carbamoylamino]acetyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 71460930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).