1-O-ethyl 3-O-[2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-yl] propanedioate;2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one

C56H43N3O9 — CID 159913171

IUPAC1-O-ethyl 3-O-[2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-yl] propanedioate;2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one
SMILESCCOC(=O)CC(=O)Oc1c(C2=C(O)c3ccccc3C2)[nH]c2ccccc12.O=C1/C(=C2\Nc3ccccc3C2=O)Cc2ccccc21.OC1=C(c2[nH]c3ccccc3c2O)Cc2ccccc21
InChIInChI=1S/C22H19NO5.C17H13NO2.C17H11NO2/c1-2-27-18(24)12-19(25)28-22-15-9-5-6-10-17(15)23-20(22)16-11-13-7-3-4-8-14(13)21(16)26;2*19-16-11-6-2-1-5-10(11)9-13(16)15-17(20)12-7-3-4-8-14(12)18-15/h3-10,23,26H,2,11-12H2,1H3;1-8,18-20H,9H2;1-8,18H,9H2/b;;15-13-
InChIKeyNXLALJKWSJHQMY-JBXOLQDTSA-N
MW901.97 g/mol
LogP10.85
Rot. Bonds6

About 1-O-ethyl 3-O-[2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-yl] propanedioate;2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one

1-O-ethyl 3-O-[2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-yl] propanedioate;2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one (PubChem CID 159913171) has the molecular formula C56H43N3O9 and a molecular weight of 901.97 g/mol. Its IUPAC name is 1-O-ethyl 3-O-[2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-yl] propanedioate;2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one.

Molecular Properties

Compound Name1-O-ethyl 3-O-[2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-yl] propanedioate;2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one
PubChem CID159913171
Molecular FormulaC56H43N3O9
Molecular Weight901.97 g/mol
Exact Mass901.30
IUPAC Name1-O-ethyl 3-O-[2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-yl] propanedioate;2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one
SMILESCCOC(=O)CC(=O)Oc1c(C2=C(O)c3ccccc3C2)[nH]c2ccccc12.O=C1/C(=C2\Nc3ccccc3C2=O)Cc2ccccc21.OC1=C(c2[nH]c3ccccc3c2O)Cc2ccccc21
InChIInChI=1S/C22H19NO5.C17H13NO2.C17H11NO2/c1-2-27-18(24)12-19(25)28-22-15-9-5-6-10-17(15)23-20(22)16-11-13-7-3-4-8-14(13)21(16)26;2*19-16-11-6-2-1-5-10(11)9-13(16)15-17(20)12-7-3-4-8-14(12)18-15/h3-10,23,26H,2,11-12H2,1H3;1-8,18-20H,9H2;1-8,18H,9H2/b;;15-13-
InChIKeyNXLALJKWSJHQMY-JBXOLQDTSA-N
XLogP10.85
TPSA191.04 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.97
LogP ≤ 510.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-O-ethyl 3-O-[2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-yl] propanedioate;2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one with MolForge

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Related Compounds

2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one;[2-(3-sulfooxy-1H-indol-2-yl)-1H-indol-3-yl] hydrogen sulfate
CID 157133707
[(2E)-2-(3-ethoxycarbonyloxy-1,3-dihydroindol-2-ylidene)-1,3-dihydroindol-3-yl] ethyl carbonate;(2E)-2-(3-hydroxy-1,3-dihydroindol-2-ylidene)-1,3-dihydroindol-3-ol;2-(3-hydroxy-1H-indol-2-yl)indol-3-one
CID 157618869
2-(3-hydroxy-1H-indol-2-yl)-3H-inden-1-olate;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one
CID 158088094
3-O-[2-[3-(3-ethoxy-3-oxopropanoyl)oxy-1H-indol-2-yl]-3H-inden-1-yl] 1-O-ethyl propanedioate;1-O-ethyl 3-O-[2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-yl] propanedioate;[2-[3-(pyridine-4-carbonyloxy)-1H-indol-2-yl]-3H-inden-1-yl] pyridine-4-carboxylate
CID 158611912
(2E)-2-[1-[bis(2-hydroxyethyl)carbamoyl]-3-oxoindol-2-ylidene]-N-(2-hydroxyethyl)-3-oxo-N-propylindole-1-carboxamide;3-O-[2-[3-(3-ethoxy-3-oxopropanoyl)oxy-1H-indol-2-yl]-3H-inden-1-yl] 1-O-ethyl propanedioate;1-O-ethyl 3-O-[2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-yl] propanedioate;[2-[3-(pyridine-4-carbonyloxy)-1H-indol-2-yl]-3H-inden-1-yl] pyridine-4-carboxylate
CID 158857417
2,3-dimethoxy-1H-indole;2,3-dimethyl-1H-indole;dimethyl 1H-indole-2,3-dicarboxylate;1H-indole-2,3-dione;methyl 3-hydroxy-1H-indole-2-carboxylate
CID 159480750
2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one;[2-[3-(pyridine-4-carbonyloxy)-1H-indol-2-yl]-1H-indol-3-yl] pyridine-4-carboxylate
CID 159679080
cyclopentane;[(2E)-2-(3-ethoxycarbonyloxy-1,3-dihydroindol-2-ylidene)-1,3-dihydroindol-3-yl] ethyl carbonate;(2E)-2-(3-hydroxy-1,3-dihydroindol-2-ylidene)-1,3-dihydroindol-3-ol;2-(3-hydroxy-1H-indol-2-yl)indol-3-one
CID 162031559
ethyl 4-[2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-yl]-3-oxobutanoate;2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one
CID 163468374

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-[2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-yl] propanedioate;2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one?
The IUPAC name of 1-O-ethyl 3-O-[2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-yl] propanedioate;2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one (CID 159913171) is 1-O-ethyl 3-O-[2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-yl] propanedioate;2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one.
What is the SMILES notation for 1-O-ethyl 3-O-[2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-yl] propanedioate;2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one?
The canonical SMILES for 1-O-ethyl 3-O-[2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-yl] propanedioate;2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one is CCOC(=O)CC(=O)Oc1c(C2=C(O)c3ccccc3C2)[nH]c2ccccc12.O=C1/C(=C2\Nc3ccccc3C2=O)Cc2ccccc21.OC1=C(c2[nH]c3ccccc3c2O)Cc2ccccc21.
What is the InChIKey of 1-O-ethyl 3-O-[2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-yl] propanedioate;2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one?
The InChIKey is NXLALJKWSJHQMY-JBXOLQDTSA-N. The full InChI is InChI=1S/C22H19NO5.C17H13NO2.C17H11NO2/c1-2-27-18(24)12-19(25)28-22-15-9-5-6-10-17(15)23-20(22)16-11-13-7-3-4-8-14(13)21(16)26;2*19-16-11-6-2-1-5-10(11)9-13(16)15-17(20)12-7-3-4-8-14(12)18-15/h3-10,23,26H,2,11-12H2,1H3;1-8,18-20H,9H2;1-8,18H,9H2/b;;15-13-.
What are the key properties of 1-O-ethyl 3-O-[2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-yl] propanedioate;2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one?
1-O-ethyl 3-O-[2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-yl] propanedioate;2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one has a molecular weight of 901.97 g/mol, XLogP of 10.85, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-[2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-yl] propanedioate;2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one is sourced from PubChem (CID 159913171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).