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

C57H45N3O8 — CID 163468374

IUPACethyl 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
SMILESCCOC(=O)CC(=O)Cc1c(C2=C(O)c3ccccc3C2)[nH]c2ccccc12.O=C1/C(=C2\Nc3ccccc3C2=O)Cc2ccccc21.OC1=C(c2[nH]c3ccccc3c2O)Cc2ccccc21
InChIInChI=1S/C23H21NO4.C17H13NO2.C17H11NO2/c1-2-28-21(26)13-15(25)12-18-17-9-5-6-10-20(17)24-22(18)19-11-14-7-3-4-8-16(14)23(19)27;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/h3-10,24,27H,2,11-13H2,1H3;1-8,18-20H,9H2;1-8,18H,9H2/b;;15-13-
InChIKeyBUNOCPJBWDYDCG-JBXOLQDTSA-N
MW900.00 g/mol
LogP11.06
Rot. Bonds7

About 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

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 (PubChem CID 163468374) has the molecular formula C57H45N3O8 and a molecular weight of 900.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID163468374
Molecular FormulaC57H45N3O8
Molecular Weight900.00 g/mol
Exact Mass899.32
IUPAC Nameethyl 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
SMILESCCOC(=O)CC(=O)Cc1c(C2=C(O)c3ccccc3C2)[nH]c2ccccc12.O=C1/C(=C2\Nc3ccccc3C2=O)Cc2ccccc21.OC1=C(c2[nH]c3ccccc3c2O)Cc2ccccc21
InChIInChI=1S/C23H21NO4.C17H13NO2.C17H11NO2/c1-2-28-21(26)13-15(25)12-18-17-9-5-6-10-20(17)24-22(18)19-11-14-7-3-4-8-16(14)23(19)27;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/h3-10,24,27H,2,11-13H2,1H3;1-8,18-20H,9H2;1-8,18H,9H2/b;;15-13-
InChIKeyBUNOCPJBWDYDCG-JBXOLQDTSA-N
XLogP11.06
TPSA181.81 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.00
LogP ≤ 511.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CC(=O)Cc1c(C2=C(O)c3ccccc3C2)[nH]c2ccccc12.O=C1/C(=C2\Nc3ccccc3C2=O)Cc2ccccc21.OC1=C(c2[nH]c3ccccc3c2O)Cc2ccccc21.
What is the InChIKey of 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?
The InChIKey is BUNOCPJBWDYDCG-JBXOLQDTSA-N. The full InChI is InChI=1S/C23H21NO4.C17H13NO2.C17H11NO2/c1-2-28-21(26)13-15(25)12-18-17-9-5-6-10-20(17)24-22(18)19-11-14-7-3-4-8-16(14)23(19)27;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/h3-10,24,27H,2,11-13H2,1H3;1-8,18-20H,9H2;1-8,18H,9H2/b;;15-13-.
What are the key properties of 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?
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 has a molecular weight of 900.00 g/mol, XLogP of 11.06, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163468374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).