methyl 4-[2-[1-(2-aminoacetyl)-2,3-dihydroindol-2-yl]-5-propyl-1H-imidazol-4-yl]-4-oxobutanoate

C21H26N4O4 — CID 58433117

IUPACmethyl 4-[2-[1-(2-aminoacetyl)-2,3-dihydroindol-2-yl]-5-propyl-1H-imidazol-4-yl]-4-oxobutanoate
SMILESCCCc1[nH]c(C2Cc3ccccc3N2C(=O)CN)nc1C(=O)CCC(=O)OC
InChIInChI=1S/C21H26N4O4/c1-3-6-14-20(17(26)9-10-19(28)29-2)24-21(23-14)16-11-13-7-4-5-8-15(13)25(16)18(27)12-22/h4-5,7-8,16H,3,6,9-12,22H2,1-2H3,(H,23,24)
InChIKeyRMSKXUIZVJKXDK-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.09
Rot. Bonds8

About methyl 4-[2-[1-(2-aminoacetyl)-2,3-dihydroindol-2-yl]-5-propyl-1H-imidazol-4-yl]-4-oxobutanoate

methyl 4-[2-[1-(2-aminoacetyl)-2,3-dihydroindol-2-yl]-5-propyl-1H-imidazol-4-yl]-4-oxobutanoate (PubChem CID 58433117) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is methyl 4-[2-[1-(2-aminoacetyl)-2,3-dihydroindol-2-yl]-5-propyl-1H-imidazol-4-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[2-[1-(2-aminoacetyl)-2,3-dihydroindol-2-yl]-5-propyl-1H-imidazol-4-yl]-4-oxobutanoate
PubChem CID58433117
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Namemethyl 4-[2-[1-(2-aminoacetyl)-2,3-dihydroindol-2-yl]-5-propyl-1H-imidazol-4-yl]-4-oxobutanoate
SMILESCCCc1[nH]c(C2Cc3ccccc3N2C(=O)CN)nc1C(=O)CCC(=O)OC
InChIInChI=1S/C21H26N4O4/c1-3-6-14-20(17(26)9-10-19(28)29-2)24-21(23-14)16-11-13-7-4-5-8-15(13)25(16)18(27)12-22/h4-5,7-8,16H,3,6,9-12,22H2,1-2H3,(H,23,24)
InChIKeyRMSKXUIZVJKXDK-UHFFFAOYSA-N
XLogP2.09
TPSA118.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-[1-(2-aminoacetyl)-2,3-dihydroindol-2-yl]-5-propyl-1H-imidazol-4-yl]-4-oxobutanoate with MolForge

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Related Compounds

methyl 2-[[2-[1-(2-aminoacetyl)-2,3-dihydroindol-2-yl]-5-propyl-1H-imidazole-4-carbonyl]amino]acetate
CID 58720171
tert-butyl N-[2-[2-(4-acetyl-5-propyl-1H-imidazol-2-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]carbamate
CID 58720172
2-amino-1-[2-(4-hydroxy-1H-benzimidazol-2-yl)-2,3-dihydroindol-1-yl]ethanone
CID 58720114
tert-butyl N-[(2S)-1-oxo-1-[(2S)-2-(5-propyl-1H-imidazol-2-yl)-2,3-dihydroindol-1-yl]butan-2-yl]carbamate
CID 10982532
tert-butyl N-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]carbamate
CID 58720192
tert-butyl N-[1-[2-(1H-benzimidazol-2-yl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate
CID 58720123
1-[2-(1-acetyl-2,3-dihydroindol-2-yl)-4-propylimidazol-1-yl]ethanone
CID 58720132
methyl 3-(9H-acridin-10-yl)propanoate
CID 129155450
2-(5-ethyl-1H-imidazol-2-yl)-N-(2-methylphenyl)-2,3-dihydroindole-1-carboxamide;formaldehyde
CID 142244358
(2R)-1-[3-(4-methoxyphenyl)propanoyl]-N-methyl-2,3-dihydroindole-2-carboxamide
CID 41429031
2-[1-(2-aminoacetyl)-2,3-dihydroindol-2-yl]-1,3-dihydrobenzimidazole-2-carboxylic acid
CID 161285251
(2S)-1-[(2R)-5-ethoxy-2-methyl-5-oxopentanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 13105695

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[1-(2-aminoacetyl)-2,3-dihydroindol-2-yl]-5-propyl-1H-imidazol-4-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[2-[1-(2-aminoacetyl)-2,3-dihydroindol-2-yl]-5-propyl-1H-imidazol-4-yl]-4-oxobutanoate (CID 58433117) is methyl 4-[2-[1-(2-aminoacetyl)-2,3-dihydroindol-2-yl]-5-propyl-1H-imidazol-4-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[2-[1-(2-aminoacetyl)-2,3-dihydroindol-2-yl]-5-propyl-1H-imidazol-4-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[2-[1-(2-aminoacetyl)-2,3-dihydroindol-2-yl]-5-propyl-1H-imidazol-4-yl]-4-oxobutanoate is CCCc1[nH]c(C2Cc3ccccc3N2C(=O)CN)nc1C(=O)CCC(=O)OC.
What is the InChIKey of methyl 4-[2-[1-(2-aminoacetyl)-2,3-dihydroindol-2-yl]-5-propyl-1H-imidazol-4-yl]-4-oxobutanoate?
The InChIKey is RMSKXUIZVJKXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-3-6-14-20(17(26)9-10-19(28)29-2)24-21(23-14)16-11-13-7-4-5-8-15(13)25(16)18(27)12-22/h4-5,7-8,16H,3,6,9-12,22H2,1-2H3,(H,23,24).
What are the key properties of methyl 4-[2-[1-(2-aminoacetyl)-2,3-dihydroindol-2-yl]-5-propyl-1H-imidazol-4-yl]-4-oxobutanoate?
methyl 4-[2-[1-(2-aminoacetyl)-2,3-dihydroindol-2-yl]-5-propyl-1H-imidazol-4-yl]-4-oxobutanoate has a molecular weight of 398.46 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[1-(2-aminoacetyl)-2,3-dihydroindol-2-yl]-5-propyl-1H-imidazol-4-yl]-4-oxobutanoate is sourced from PubChem (CID 58433117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).