acetonitrile;tert-butyl (3Z)-3-(1H-indol-3-ylmethylidene)-2-oxoindole-1-carboxylate;tert-butyl 2-oxo-3H-indole-1-carboxylate;1,3-dihydroindol-2-one;ethanol;1H-indole-3-carbaldehyde

C56H58N6O9 — CID 157058091

IUPACacetonitrile;tert-butyl (3Z)-3-(1H-indol-3-ylmethylidene)-2-oxoindole-1-carboxylate;tert-butyl 2-oxo-3H-indole-1-carboxylate;1,3-dihydroindol-2-one;ethanol;1H-indole-3-carbaldehyde
SMILESCC#N.CC(C)(C)OC(=O)N1C(=O)/C(=C\c2c[nH]c3ccccc23)c2ccccc21.CC(C)(C)OC(=O)N1C(=O)Cc2ccccc21.CCO.O=C1Cc2ccccc2N1.O=Cc1c[nH]c2ccccc12
InChIInChI=1S/C22H20N2O3.C13H15NO3.C9H7NO.C8H7NO.C2H3N.C2H6O/c1-22(2,3)27-21(26)24-19-11-7-5-9-16(19)17(20(24)25)12-14-13-23-18-10-6-4-8-15(14)18;1-13(2,3)17-12(16)14-10-7-5-4-6-9(10)8-11(14)15;11-6-7-5-10-9-4-2-1-3-8(7)9;10-8-5-6-3-1-2-4-7(6)9-8;2*1-2-3/h4-13,23H,1-3H3;4-7H,8H2,1-3H3;1-6,10H;1-4H,5H2,(H,9,10);1H3;3H,2H2,1H3/b17-12-;;;;;
InChIKeyAAZNHZJBGVQLGJ-ZQMDPFFUSA-N
MW959.11 g/mol
LogP11.19
Rot. Bonds2

About acetonitrile;tert-butyl (3Z)-3-(1H-indol-3-ylmethylidene)-2-oxoindole-1-carboxylate;tert-butyl 2-oxo-3H-indole-1-carboxylate;1,3-dihydroindol-2-one;ethanol;1H-indole-3-carbaldehyde

acetonitrile;tert-butyl (3Z)-3-(1H-indol-3-ylmethylidene)-2-oxoindole-1-carboxylate;tert-butyl 2-oxo-3H-indole-1-carboxylate;1,3-dihydroindol-2-one;ethanol;1H-indole-3-carbaldehyde (PubChem CID 157058091) has the molecular formula C56H58N6O9 and a molecular weight of 959.11 g/mol. Its IUPAC name is acetonitrile;tert-butyl (3Z)-3-(1H-indol-3-ylmethylidene)-2-oxoindole-1-carboxylate;tert-butyl 2-oxo-3H-indole-1-carboxylate;1,3-dihydroindol-2-one;ethanol;1H-indole-3-carbaldehyde.

Molecular Properties

Compound Nameacetonitrile;tert-butyl (3Z)-3-(1H-indol-3-ylmethylidene)-2-oxoindole-1-carboxylate;tert-butyl 2-oxo-3H-indole-1-carboxylate;1,3-dihydroindol-2-one;ethanol;1H-indole-3-carbaldehyde
PubChem CID157058091
Molecular FormulaC56H58N6O9
Molecular Weight959.11 g/mol
Exact Mass958.43
IUPAC Nameacetonitrile;tert-butyl (3Z)-3-(1H-indol-3-ylmethylidene)-2-oxoindole-1-carboxylate;tert-butyl 2-oxo-3H-indole-1-carboxylate;1,3-dihydroindol-2-one;ethanol;1H-indole-3-carbaldehyde
SMILESCC#N.CC(C)(C)OC(=O)N1C(=O)/C(=C\c2c[nH]c3ccccc23)c2ccccc21.CC(C)(C)OC(=O)N1C(=O)Cc2ccccc21.CCO.O=C1Cc2ccccc2N1.O=Cc1c[nH]c2ccccc12
InChIInChI=1S/C22H20N2O3.C13H15NO3.C9H7NO.C8H7NO.C2H3N.C2H6O/c1-22(2,3)27-21(26)24-19-11-7-5-9-16(19)17(20(24)25)12-14-13-23-18-10-6-4-8-15(14)18;1-13(2,3)17-12(16)14-10-7-5-4-6-9(10)8-11(14)15;11-6-7-5-10-9-4-2-1-3-8(7)9;10-8-5-6-3-1-2-4-7(6)9-8;2*1-2-3/h4-13,23H,1-3H3;4-7H,8H2,1-3H3;1-6,10H;1-4H,5H2,(H,9,10);1H3;3H,2H2,1H3/b17-12-;;;;;
InChIKeyAAZNHZJBGVQLGJ-ZQMDPFFUSA-N
XLogP11.19
TPSA214.99 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.11
LogP ≤ 511.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(1-ethylindol-3-yl)-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone;(2S)-1-(1-ethylindol-3-yl)-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone;(2R)-1-[1-(2-hydroxyethyl)indol-3-yl]-2-[2-(4-methylphenyl)ethylamino]-2-phenylethanone;(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenyl-1-[1-(2,2,2-trifluoroethyl)indol-3-yl]ethanone;(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenyl-1-[1-(2,2,2-trifluoroethyl)indol-3-yl]ethanone
CID 157661676
N-[(2S)-2-hydroxypropyl]-3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxamide;N-[(2S)-2-hydroxypropyl]-3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxamide;3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-N-propan-2-yl-1H-indole-6-carboxamide;3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-N-propan-2-yl-1H-indole-6-carboxamide;3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-indole-6-carboxamide;3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-indole-6-carboxamide
CID 159037192
N,N-dimethyl-3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxamide;3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1H-indole-6-carboxamide;3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1H-indole-6-carboxamide;(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenyl-1-[6-(pyrrolidine-1-carbonyl)-1H-indol-3-yl]ethanone;(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenyl-1-[6-(pyrrolidine-1-carbonyl)-1H-indol-3-yl]ethanone
CID 160854682
(2R)-2-aminopropanoic acid;2,2-difluoro-3-hydroxy-N-[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]propanamide;1H-indole;methyl 2,2,3,3-tetrafluoro-3-methoxypropanoate;pyrrolidine-1-carbaldehyde;2,2,3,3-tetrafluoro-N-[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methoxypropanamide;(2R)-2-[(2,2,3,3-tetrafluoro-3-methoxypropanoyl)amino]propanoic acid
CID 163696398
1-(2-Hydroxyethyl)-3-[(2-hydroxyethyl)amino]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione
CID 139080832
tert-butyl N-[(3R)-1-benzyl-3-[(3R)-1-benzyl-3-(1-methylindol-3-yl)-2-oxoindol-3-yl]-2-oxoindol-3-yl]carbamate;tert-butyl N-[(3S)-1-benzyl-3-[(3S)-1-benzyl-3-(1-methylindol-3-yl)-2-oxoindol-3-yl]-2-oxoindol-3-yl]carbamate;ethanol
CID 139191446
tert-butyl N-[(2S)-2-benzyl-1-[2-(1H-indol-3-yl)ethyl]-5-oxopyrrolidin-2-yl]carbamate
CID 168329689
tert-butyl 3-[(2S)-2-[[4-[(E)-2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate
CID 58768810
prop-1-en-2-yl 3-[(2S)-2-[[4-[(E)-2-[4-[[(2S)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]indole-1-carboxylate
CID 66824965
3,4-bis[1-(3-hydroxypropyl)indol-3-yl]pyrrole-2,5-dione;3,4-bis(1H-indol-2-yl)pyrrole-2,5-dione
CID 70210567
1-(2,3-difluorophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-2-yl]ethanone;1-(3-fluorophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-2-yl]ethanone;1H-indole
CID 70296008
1-[(3S)-3-[2-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]ethoxy]butyl]-3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione
CID 70892353

Frequently Asked Questions

What is the IUPAC name of acetonitrile;tert-butyl (3Z)-3-(1H-indol-3-ylmethylidene)-2-oxoindole-1-carboxylate;tert-butyl 2-oxo-3H-indole-1-carboxylate;1,3-dihydroindol-2-one;ethanol;1H-indole-3-carbaldehyde?
The IUPAC name of acetonitrile;tert-butyl (3Z)-3-(1H-indol-3-ylmethylidene)-2-oxoindole-1-carboxylate;tert-butyl 2-oxo-3H-indole-1-carboxylate;1,3-dihydroindol-2-one;ethanol;1H-indole-3-carbaldehyde (CID 157058091) is acetonitrile;tert-butyl (3Z)-3-(1H-indol-3-ylmethylidene)-2-oxoindole-1-carboxylate;tert-butyl 2-oxo-3H-indole-1-carboxylate;1,3-dihydroindol-2-one;ethanol;1H-indole-3-carbaldehyde.
What is the SMILES notation for acetonitrile;tert-butyl (3Z)-3-(1H-indol-3-ylmethylidene)-2-oxoindole-1-carboxylate;tert-butyl 2-oxo-3H-indole-1-carboxylate;1,3-dihydroindol-2-one;ethanol;1H-indole-3-carbaldehyde?
The canonical SMILES for acetonitrile;tert-butyl (3Z)-3-(1H-indol-3-ylmethylidene)-2-oxoindole-1-carboxylate;tert-butyl 2-oxo-3H-indole-1-carboxylate;1,3-dihydroindol-2-one;ethanol;1H-indole-3-carbaldehyde is CC#N.CC(C)(C)OC(=O)N1C(=O)/C(=C\c2c[nH]c3ccccc23)c2ccccc21.CC(C)(C)OC(=O)N1C(=O)Cc2ccccc21.CCO.O=C1Cc2ccccc2N1.O=Cc1c[nH]c2ccccc12.
What is the InChIKey of acetonitrile;tert-butyl (3Z)-3-(1H-indol-3-ylmethylidene)-2-oxoindole-1-carboxylate;tert-butyl 2-oxo-3H-indole-1-carboxylate;1,3-dihydroindol-2-one;ethanol;1H-indole-3-carbaldehyde?
The InChIKey is AAZNHZJBGVQLGJ-ZQMDPFFUSA-N. The full InChI is InChI=1S/C22H20N2O3.C13H15NO3.C9H7NO.C8H7NO.C2H3N.C2H6O/c1-22(2,3)27-21(26)24-19-11-7-5-9-16(19)17(20(24)25)12-14-13-23-18-10-6-4-8-15(14)18;1-13(2,3)17-12(16)14-10-7-5-4-6-9(10)8-11(14)15;11-6-7-5-10-9-4-2-1-3-8(7)9;10-8-5-6-3-1-2-4-7(6)9-8;2*1-2-3/h4-13,23H,1-3H3;4-7H,8H2,1-3H3;1-6,10H;1-4H,5H2,(H,9,10);1H3;3H,2H2,1H3/b17-12-;;;;;.
What are the key properties of acetonitrile;tert-butyl (3Z)-3-(1H-indol-3-ylmethylidene)-2-oxoindole-1-carboxylate;tert-butyl 2-oxo-3H-indole-1-carboxylate;1,3-dihydroindol-2-one;ethanol;1H-indole-3-carbaldehyde?
acetonitrile;tert-butyl (3Z)-3-(1H-indol-3-ylmethylidene)-2-oxoindole-1-carboxylate;tert-butyl 2-oxo-3H-indole-1-carboxylate;1,3-dihydroindol-2-one;ethanol;1H-indole-3-carbaldehyde has a molecular weight of 959.11 g/mol, XLogP of 11.19, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;tert-butyl (3Z)-3-(1H-indol-3-ylmethylidene)-2-oxoindole-1-carboxylate;tert-butyl 2-oxo-3H-indole-1-carboxylate;1,3-dihydroindol-2-one;ethanol;1H-indole-3-carbaldehyde is sourced from PubChem (CID 157058091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).