ethyl acetate;(1R,9S)-9-(1H-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-7,10,12,14-tetraene-3,4,6-trione

C26H24N4O5 — CID 139116280

IUPACethyl acetate;(1R,9S)-9-(1H-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-7,10,12,14-tetraene-3,4,6-trione
SMILESCCOC(C)=O.CN1C(=O)C(=O)N2C(=C[C@]3(c4c[nH]c5ccccc45)c4ccccc4N[C@H]23)C1=O
InChIInChI=1S/C22H16N4O3.C4H8O2/c1-25-18(27)17-10-22(14-11-23-15-8-4-2-6-12(14)15)13-7-3-5-9-16(13)24-21(22)26(17)20(29)19(25)28;1-3-6-4(2)5/h2-11,21,23-24H,1H3;3H2,1-2H3/t21-,22-;/m1./s1
InChIKeyJCQGPRQRRBEHRV-HLUKFBSCSA-N
MW472.50 g/mol
LogP2.50
Rot. Bonds2

About ethyl acetate;(1R,9S)-9-(1H-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-7,10,12,14-tetraene-3,4,6-trione

ethyl acetate;(1R,9S)-9-(1H-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-7,10,12,14-tetraene-3,4,6-trione (PubChem CID 139116280) has the molecular formula C26H24N4O5 and a molecular weight of 472.50 g/mol. Its IUPAC name is ethyl acetate;(1R,9S)-9-(1H-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-7,10,12,14-tetraene-3,4,6-trione.

Molecular Properties

Compound Nameethyl acetate;(1R,9S)-9-(1H-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-7,10,12,14-tetraene-3,4,6-trione
PubChem CID139116280
Molecular FormulaC26H24N4O5
Molecular Weight472.50 g/mol
Exact Mass472.17
IUPAC Nameethyl acetate;(1R,9S)-9-(1H-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-7,10,12,14-tetraene-3,4,6-trione
SMILESCCOC(C)=O.CN1C(=O)C(=O)N2C(=C[C@]3(c4c[nH]c5ccccc45)c4ccccc4N[C@H]23)C1=O
InChIInChI=1S/C22H16N4O3.C4H8O2/c1-25-18(27)17-10-22(14-11-23-15-8-4-2-6-12(14)15)13-7-3-5-9-16(13)24-21(22)26(17)20(29)19(25)28;1-3-6-4(2)5/h2-11,21,23-24H,1H3;3H2,1-2H3/t21-,22-;/m1./s1
InChIKeyJCQGPRQRRBEHRV-HLUKFBSCSA-N
XLogP2.50
TPSA111.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethyl acetate;(1R,9S)-9-(1H-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-7,10,12,14-tetraene-3,4,6-trione with MolForge

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Related Compounds

(1S,9R)-9-(1H-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-7,10,12,14-tetraene-3,4,6-trione
CID 102443816
ethyl acetate;3-methyl-1H-indole
CID 68993310
ethyl 2-(ethylamino)-3-[(3S)-3-(1H-indol-3-yl)-1-methyl-2-oxoindol-3-yl]propanoate
CID 132524780
(1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-14,20-dimethyl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione
CID 139586438
ethyl 4-[1-(1H-indol-3-yl)cyclopropanecarbonyl]piperazine-1-carboxylate
CID 113209136
(1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-20-methyl-14-propan-2-yl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione
CID 10099250
9-(1H-indol-3-yl)-5-methyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 73086563
ethyl 1H-indole-3-carboxylate;hydrate;hydrochloride
CID 141063038
[3-(1H-indol-3-yl)indol-3-yl] acetate
CID 175126456
ethyl 2-acetyloxy-3-(1H-indol-3-yl)prop-2-enoate
CID 54348317
ethyl (3R)-3-(1H-indol-3-yl)-5-methyl-2-oxo-4H-1,4-benzoxazine-3-carboxylate
CID 134842021
ethyl acetate;phenanthrene
CID 160726264

Frequently Asked Questions

What is the IUPAC name of ethyl acetate;(1R,9S)-9-(1H-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-7,10,12,14-tetraene-3,4,6-trione?
The IUPAC name of ethyl acetate;(1R,9S)-9-(1H-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-7,10,12,14-tetraene-3,4,6-trione (CID 139116280) is ethyl acetate;(1R,9S)-9-(1H-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-7,10,12,14-tetraene-3,4,6-trione.
What is the SMILES notation for ethyl acetate;(1R,9S)-9-(1H-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-7,10,12,14-tetraene-3,4,6-trione?
The canonical SMILES for ethyl acetate;(1R,9S)-9-(1H-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-7,10,12,14-tetraene-3,4,6-trione is CCOC(C)=O.CN1C(=O)C(=O)N2C(=C[C@]3(c4c[nH]c5ccccc45)c4ccccc4N[C@H]23)C1=O.
What is the InChIKey of ethyl acetate;(1R,9S)-9-(1H-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-7,10,12,14-tetraene-3,4,6-trione?
The InChIKey is JCQGPRQRRBEHRV-HLUKFBSCSA-N. The full InChI is InChI=1S/C22H16N4O3.C4H8O2/c1-25-18(27)17-10-22(14-11-23-15-8-4-2-6-12(14)15)13-7-3-5-9-16(13)24-21(22)26(17)20(29)19(25)28;1-3-6-4(2)5/h2-11,21,23-24H,1H3;3H2,1-2H3/t21-,22-;/m1./s1.
What are the key properties of ethyl acetate;(1R,9S)-9-(1H-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-7,10,12,14-tetraene-3,4,6-trione?
ethyl acetate;(1R,9S)-9-(1H-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-7,10,12,14-tetraene-3,4,6-trione has a molecular weight of 472.50 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;(1R,9S)-9-(1H-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-7,10,12,14-tetraene-3,4,6-trione is sourced from PubChem (CID 139116280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).