1-(2-ethyl-2,3-dihydroindol-1-yl)ethanone;ethyl 1H-indole-2-carboxylate;1-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]ethanone;methyl 1-acetyl-2,3-dihydroindole-2-carboxylate;methyl 2,3-dihydro-1H-indole-2-carboxylate

C56H63N5O10 — CID 158251413

IUPAC1-(2-ethyl-2,3-dihydroindol-1-yl)ethanone;ethyl 1H-indole-2-carboxylate;1-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]ethanone;methyl 1-acetyl-2,3-dihydroindole-2-carboxylate;methyl 2,3-dihydro-1H-indole-2-carboxylate
SMILESCC(=O)N1c2ccccc2CC1CO.CCC1Cc2ccccc2N1C(C)=O.CCOC(=O)c1cc2ccccc2[nH]1.COC(=O)C1Cc2ccccc2N1.COC(=O)C1Cc2ccccc2N1C(C)=O
InChIInChI=1S/C12H13NO3.C12H15NO.C11H13NO2.C11H11NO2.C10H11NO2/c1-8(14)13-10-6-4-3-5-9(10)7-11(13)12(15)16-2;1-3-11-8-10-6-4-5-7-12(10)13(11)9(2)14;1-8(14)12-10(7-13)6-9-4-2-3-5-11(9)12;1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10;1-13-10(12)9-6-7-4-2-3-5-8(7)11-9/h3-6,11H,7H2,1-2H3;4-7,11H,3,8H2,1-2H3;2-5,10,13H,6-7H2,1H3;3-7,12H,2H2,1H3;2-5,9,11H,6H2,1H3
InChIKeyGGTJXRBBBWFZTJ-UHFFFAOYSA-N
MW966.14 g/mol
LogP8.01
Rot. Bonds6

About 1-(2-ethyl-2,3-dihydroindol-1-yl)ethanone;ethyl 1H-indole-2-carboxylate;1-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]ethanone;methyl 1-acetyl-2,3-dihydroindole-2-carboxylate;methyl 2,3-dihydro-1H-indole-2-carboxylate

1-(2-ethyl-2,3-dihydroindol-1-yl)ethanone;ethyl 1H-indole-2-carboxylate;1-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]ethanone;methyl 1-acetyl-2,3-dihydroindole-2-carboxylate;methyl 2,3-dihydro-1H-indole-2-carboxylate (PubChem CID 158251413) has the molecular formula C56H63N5O10 and a molecular weight of 966.14 g/mol. Its IUPAC name is 1-(2-ethyl-2,3-dihydroindol-1-yl)ethanone;ethyl 1H-indole-2-carboxylate;1-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]ethanone;methyl 1-acetyl-2,3-dihydroindole-2-carboxylate;methyl 2,3-dihydro-1H-indole-2-carboxylate.

Molecular Properties

Compound Name1-(2-ethyl-2,3-dihydroindol-1-yl)ethanone;ethyl 1H-indole-2-carboxylate;1-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]ethanone;methyl 1-acetyl-2,3-dihydroindole-2-carboxylate;methyl 2,3-dihydro-1H-indole-2-carboxylate
PubChem CID158251413
Molecular FormulaC56H63N5O10
Molecular Weight966.14 g/mol
Exact Mass965.46
IUPAC Name1-(2-ethyl-2,3-dihydroindol-1-yl)ethanone;ethyl 1H-indole-2-carboxylate;1-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]ethanone;methyl 1-acetyl-2,3-dihydroindole-2-carboxylate;methyl 2,3-dihydro-1H-indole-2-carboxylate
SMILESCC(=O)N1c2ccccc2CC1CO.CCC1Cc2ccccc2N1C(C)=O.CCOC(=O)c1cc2ccccc2[nH]1.COC(=O)C1Cc2ccccc2N1.COC(=O)C1Cc2ccccc2N1C(C)=O
InChIInChI=1S/C12H13NO3.C12H15NO.C11H13NO2.C11H11NO2.C10H11NO2/c1-8(14)13-10-6-4-3-5-9(10)7-11(13)12(15)16-2;1-3-11-8-10-6-4-5-7-12(10)13(11)9(2)14;1-8(14)12-10(7-13)6-9-4-2-3-5-11(9)12;1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10;1-13-10(12)9-6-7-4-2-3-5-8(7)11-9/h3-6,11H,7H2,1-2H3;4-7,11H,3,8H2,1-2H3;2-5,10,13H,6-7H2,1H3;3-7,12H,2H2,1H3;2-5,9,11H,6H2,1H3
InChIKeyGGTJXRBBBWFZTJ-UHFFFAOYSA-N
XLogP8.01
TPSA187.88 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500966.14
LogP ≤ 58.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-(2-ethyl-2,3-dihydroindol-1-yl)ethanone;ethyl 1H-indole-2-carboxylate;1-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]ethanone;methyl 1-acetyl-2,3-dihydroindole-2-carboxylate;methyl 2,3-dihydro-1H-indole-2-carboxylate with MolForge

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Related Compounds

(R)-4-Dicyclohexylcarbamoyl-4-[(1H-indole-2-carbonyl)-amino]-butyric acid benzyl ester
CID 44370505
{(S)-4-[(S)-1-(Benzyl-methyl-carbamoyl)-2-phenyl-ethylcarbamoyl]-4-[(1H-indole-2-carbonyl)-amino]-butyl}-carbamic acid benzyl ester
CID 44400223
(S)-2-{(S)-5-Benzyloxycarbonylamino-2-[(1H-indole-2-carbonyl)-amino]-pentanoylamino}-3-phenyl-propionic acid
CID 44400355
4-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzoic acid
CID 155523042
3-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzoic acid
CID 155542128
5-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid
CID 155549342
5-[3-[2-[3-[3-[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxy-ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[2-[2,7-bis(3,5-dicarboxyphenyl)-1H-indol-3-yl]-1-carboxy-ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]-2-carboxy-ethyl]-2-(3,5-dicarboxyphenyl)-1H-indol-7-yl]benzene-1,3-dicarboxylic acid
CID 166606438
4-[3-[2-[3-[3-[3-[[2-[2,7-bis(4-carboxyphenyl)-1H-indol-3-yl]-1-carboxy-ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[2-[2,7-bis(4-carboxyphenyl)-1H-indol-3-yl]-1-carboxy-ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]-2-carboxy-ethyl]-2-(4-carboxyphenyl)-1H-indol-7-yl]benzoic acid
CID 166606604
5-[3-[2-[[4-amino-7-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-2-carboxyethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid
CID 168277152
CDPI-trimer methyl ester
CID 356692
benzyl N-[6-[[(2R)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(1H-indole-2-carbonylamino)-6-oxohexyl]carbamate
CID 44312625
3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 72948259

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-2,3-dihydroindol-1-yl)ethanone;ethyl 1H-indole-2-carboxylate;1-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]ethanone;methyl 1-acetyl-2,3-dihydroindole-2-carboxylate;methyl 2,3-dihydro-1H-indole-2-carboxylate?
The IUPAC name of 1-(2-ethyl-2,3-dihydroindol-1-yl)ethanone;ethyl 1H-indole-2-carboxylate;1-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]ethanone;methyl 1-acetyl-2,3-dihydroindole-2-carboxylate;methyl 2,3-dihydro-1H-indole-2-carboxylate (CID 158251413) is 1-(2-ethyl-2,3-dihydroindol-1-yl)ethanone;ethyl 1H-indole-2-carboxylate;1-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]ethanone;methyl 1-acetyl-2,3-dihydroindole-2-carboxylate;methyl 2,3-dihydro-1H-indole-2-carboxylate.
What is the SMILES notation for 1-(2-ethyl-2,3-dihydroindol-1-yl)ethanone;ethyl 1H-indole-2-carboxylate;1-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]ethanone;methyl 1-acetyl-2,3-dihydroindole-2-carboxylate;methyl 2,3-dihydro-1H-indole-2-carboxylate?
The canonical SMILES for 1-(2-ethyl-2,3-dihydroindol-1-yl)ethanone;ethyl 1H-indole-2-carboxylate;1-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]ethanone;methyl 1-acetyl-2,3-dihydroindole-2-carboxylate;methyl 2,3-dihydro-1H-indole-2-carboxylate is CC(=O)N1c2ccccc2CC1CO.CCC1Cc2ccccc2N1C(C)=O.CCOC(=O)c1cc2ccccc2[nH]1.COC(=O)C1Cc2ccccc2N1.COC(=O)C1Cc2ccccc2N1C(C)=O.
What is the InChIKey of 1-(2-ethyl-2,3-dihydroindol-1-yl)ethanone;ethyl 1H-indole-2-carboxylate;1-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]ethanone;methyl 1-acetyl-2,3-dihydroindole-2-carboxylate;methyl 2,3-dihydro-1H-indole-2-carboxylate?
The InChIKey is GGTJXRBBBWFZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3.C12H15NO.C11H13NO2.C11H11NO2.C10H11NO2/c1-8(14)13-10-6-4-3-5-9(10)7-11(13)12(15)16-2;1-3-11-8-10-6-4-5-7-12(10)13(11)9(2)14;1-8(14)12-10(7-13)6-9-4-2-3-5-11(9)12;1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10;1-13-10(12)9-6-7-4-2-3-5-8(7)11-9/h3-6,11H,7H2,1-2H3;4-7,11H,3,8H2,1-2H3;2-5,10,13H,6-7H2,1H3;3-7,12H,2H2,1H3;2-5,9,11H,6H2,1H3.
What are the key properties of 1-(2-ethyl-2,3-dihydroindol-1-yl)ethanone;ethyl 1H-indole-2-carboxylate;1-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]ethanone;methyl 1-acetyl-2,3-dihydroindole-2-carboxylate;methyl 2,3-dihydro-1H-indole-2-carboxylate?
1-(2-ethyl-2,3-dihydroindol-1-yl)ethanone;ethyl 1H-indole-2-carboxylate;1-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]ethanone;methyl 1-acetyl-2,3-dihydroindole-2-carboxylate;methyl 2,3-dihydro-1H-indole-2-carboxylate has a molecular weight of 966.14 g/mol, XLogP of 8.01, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-2,3-dihydroindol-1-yl)ethanone;ethyl 1H-indole-2-carboxylate;1-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]ethanone;methyl 1-acetyl-2,3-dihydroindole-2-carboxylate;methyl 2,3-dihydro-1H-indole-2-carboxylate is sourced from PubChem (CID 158251413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).