ethyl 3-[[3-(6-amino-2,3-dihydroindol-1-yl)-3-oxopropanoyl]amino]-3-pyridin-3-ylpropanoate

C21H24N4O4 — CID 10927381

IUPACethyl 3-[[3-(6-amino-2,3-dihydroindol-1-yl)-3-oxopropanoyl]amino]-3-pyridin-3-ylpropanoate
SMILESCCOC(=O)CC(NC(=O)CC(=O)N1CCc2ccc(N)cc21)c1cccnc1
InChIInChI=1S/C21H24N4O4/c1-2-29-21(28)11-17(15-4-3-8-23-13-15)24-19(26)12-20(27)25-9-7-14-5-6-16(22)10-18(14)25/h3-6,8,10,13,17H,2,7,9,11-12,22H2,1H3,(H,24,26)
InChIKeyFGCNJSCTTFVDHR-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.75
Rot. Bonds7

About ethyl 3-[[3-(6-amino-2,3-dihydroindol-1-yl)-3-oxopropanoyl]amino]-3-pyridin-3-ylpropanoate

ethyl 3-[[3-(6-amino-2,3-dihydroindol-1-yl)-3-oxopropanoyl]amino]-3-pyridin-3-ylpropanoate (PubChem CID 10927381) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is ethyl 3-[[3-(6-amino-2,3-dihydroindol-1-yl)-3-oxopropanoyl]amino]-3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Nameethyl 3-[[3-(6-amino-2,3-dihydroindol-1-yl)-3-oxopropanoyl]amino]-3-pyridin-3-ylpropanoate
PubChem CID10927381
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Nameethyl 3-[[3-(6-amino-2,3-dihydroindol-1-yl)-3-oxopropanoyl]amino]-3-pyridin-3-ylpropanoate
SMILESCCOC(=O)CC(NC(=O)CC(=O)N1CCc2ccc(N)cc21)c1cccnc1
InChIInChI=1S/C21H24N4O4/c1-2-29-21(28)11-17(15-4-3-8-23-13-15)24-19(26)12-20(27)25-9-7-14-5-6-16(22)10-18(14)25/h3-6,8,10,13,17H,2,7,9,11-12,22H2,1H3,(H,24,26)
InChIKeyFGCNJSCTTFVDHR-UHFFFAOYSA-N
XLogP1.75
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 3-[[3-(6-amino-2,3-dihydroindol-1-yl)-3-oxopropanoyl]amino]-3-pyridin-3-ylpropanoate with MolForge

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Related Compounds

3-[[3-oxo-3-[6-(phenylcarbamoylamino)-2,3-dihydroindol-1-yl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 11762667
ethyl 3-[(2-aminoacetyl)amino]-3-pyridin-3-ylpropanoate;dihydrochloride
CID 70248930
ethyl 3-(propylamino)-3-pyridin-3-ylpropanoate
CID 65235826
ethyl 7-amino-3,4-dihydro-2H-quinoline-1-carboxylate
CID 62265682
ethyl (3S)-3-pyridin-3-yl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoate
CID 146150565
ethyl 2-oxo-2-[[1-(pyridine-3-carbonyl)-2,3-dihydroindol-6-yl]amino]acetate
CID 112506255
ethyl (3S)-3-amino-3-pyridin-3-ylpropanoate;dihydrochloride
CID 44891224
ethyl 3-[[2-[3-(4-methanehydrazonoylphenyl)-2-oxoimidazol-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoate
CID 67760697
ethyl (3S)-3-[[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]carbamoylamino]-3-phenylpropanoate
CID 92882087
1-(6-amino-2,3-dihydroindol-1-yl)-4-ethoxybutan-1-one
CID 78984493
ethyl 3-pyridin-3-ylbutanoate
CID 12727116
ethyl 3-[[2-[[3-(phenylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate
CID 22608684

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-(6-amino-2,3-dihydroindol-1-yl)-3-oxopropanoyl]amino]-3-pyridin-3-ylpropanoate?
The IUPAC name of ethyl 3-[[3-(6-amino-2,3-dihydroindol-1-yl)-3-oxopropanoyl]amino]-3-pyridin-3-ylpropanoate (CID 10927381) is ethyl 3-[[3-(6-amino-2,3-dihydroindol-1-yl)-3-oxopropanoyl]amino]-3-pyridin-3-ylpropanoate.
What is the SMILES notation for ethyl 3-[[3-(6-amino-2,3-dihydroindol-1-yl)-3-oxopropanoyl]amino]-3-pyridin-3-ylpropanoate?
The canonical SMILES for ethyl 3-[[3-(6-amino-2,3-dihydroindol-1-yl)-3-oxopropanoyl]amino]-3-pyridin-3-ylpropanoate is CCOC(=O)CC(NC(=O)CC(=O)N1CCc2ccc(N)cc21)c1cccnc1.
What is the InChIKey of ethyl 3-[[3-(6-amino-2,3-dihydroindol-1-yl)-3-oxopropanoyl]amino]-3-pyridin-3-ylpropanoate?
The InChIKey is FGCNJSCTTFVDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-2-29-21(28)11-17(15-4-3-8-23-13-15)24-19(26)12-20(27)25-9-7-14-5-6-16(22)10-18(14)25/h3-6,8,10,13,17H,2,7,9,11-12,22H2,1H3,(H,24,26).
What are the key properties of ethyl 3-[[3-(6-amino-2,3-dihydroindol-1-yl)-3-oxopropanoyl]amino]-3-pyridin-3-ylpropanoate?
ethyl 3-[[3-(6-amino-2,3-dihydroindol-1-yl)-3-oxopropanoyl]amino]-3-pyridin-3-ylpropanoate has a molecular weight of 396.45 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-(6-amino-2,3-dihydroindol-1-yl)-3-oxopropanoyl]amino]-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 10927381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).