ethyl 4-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]anilino]-2,3-dihydroxy-4-oxobutanoate

C22H24N2O6 — CID 167784622

IUPACethyl 4-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]anilino]-2,3-dihydroxy-4-oxobutanoate
SMILESCCOC(=O)C(O)C(O)C(=O)Nc1ccc(CC(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C22H24N2O6/c1-2-30-22(29)20(27)19(26)21(28)23-16-9-7-14(8-10-16)13-18(25)24-12-11-15-5-3-4-6-17(15)24/h3-10,19-20,26-27H,2,11-13H2,1H3,(H,23,28)
InChIKeyVRKJMSICYSIZPS-UHFFFAOYSA-N
MW412.44 g/mol
LogP1.04
Rot. Bonds7

About ethyl 4-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]anilino]-2,3-dihydroxy-4-oxobutanoate

ethyl 4-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]anilino]-2,3-dihydroxy-4-oxobutanoate (PubChem CID 167784622) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is ethyl 4-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]anilino]-2,3-dihydroxy-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]anilino]-2,3-dihydroxy-4-oxobutanoate
PubChem CID167784622
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Nameethyl 4-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]anilino]-2,3-dihydroxy-4-oxobutanoate
SMILESCCOC(=O)C(O)C(O)C(=O)Nc1ccc(CC(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C22H24N2O6/c1-2-30-22(29)20(27)19(26)21(28)23-16-9-7-14(8-10-16)13-18(25)24-12-11-15-5-3-4-6-17(15)24/h3-10,19-20,26-27H,2,11-13H2,1H3,(H,23,28)
InChIKeyVRKJMSICYSIZPS-UHFFFAOYSA-N
XLogP1.04
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]anilino]-2,3-dihydroxy-4-oxobutanoate with MolForge

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Related Compounds

(2S)-2-amino-N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]phenyl]-4-methylpentanamide
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1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]phenyl]-3-(2-methylpropyl)urea
CID 60613753
ethyl 2-[4-[[(1S)-2-(2,3-dihydroindol-1-yl)-2-oxo-1-phenylethyl]carbamoylamino]phenyl]acetate
CID 92881627
N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 46338653
1-amino-N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]phenyl]cyclopropane-1-carboxamide
CID 119763704
N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 166192642
ethyl N-[4-(2,3-dihydroindole-1-carbonyl)phenyl]carbamate
CID 17463850
ethyl 1-[2-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)phenyl]acetyl]piperidine-4-carboxylate
CID 46338651
3-(2,3-dihydroindol-1-yl)-N-(4-methylphenyl)-3-oxopropanamide
CID 108953092
ethyl 4-(2,3-dihydroindole-1-carbothioylamino)benzoate
CID 3516952
2-(2,3-dihydroindol-1-yl)-N-(4-ethylphenyl)-2-oxoacetamide
CID 108522344
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methoxyphenyl)ethanone
CID 669074

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]anilino]-2,3-dihydroxy-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]anilino]-2,3-dihydroxy-4-oxobutanoate (CID 167784622) is ethyl 4-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]anilino]-2,3-dihydroxy-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]anilino]-2,3-dihydroxy-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]anilino]-2,3-dihydroxy-4-oxobutanoate is CCOC(=O)C(O)C(O)C(=O)Nc1ccc(CC(=O)N2CCc3ccccc32)cc1.
What is the InChIKey of ethyl 4-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]anilino]-2,3-dihydroxy-4-oxobutanoate?
The InChIKey is VRKJMSICYSIZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-2-30-22(29)20(27)19(26)21(28)23-16-9-7-14(8-10-16)13-18(25)24-12-11-15-5-3-4-6-17(15)24/h3-10,19-20,26-27H,2,11-13H2,1H3,(H,23,28).
What are the key properties of ethyl 4-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]anilino]-2,3-dihydroxy-4-oxobutanoate?
ethyl 4-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]anilino]-2,3-dihydroxy-4-oxobutanoate has a molecular weight of 412.44 g/mol, XLogP of 1.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]anilino]-2,3-dihydroxy-4-oxobutanoate is sourced from PubChem (CID 167784622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).