2-ethoxy-2-(1-methyl-2-phenylindol-3-yl)acetic acid;ethyl 2-hydroxy-2-(1-methyl-2-phenylindol-3-yl)acetate;ethyl 2-(1-methyl-2-phenylindol-3-yl)-2-oxoacetate;1-methyl-2-phenylindole

C72H68N4O9 — CID 157458411

IUPAC2-ethoxy-2-(1-methyl-2-phenylindol-3-yl)acetic acid;ethyl 2-hydroxy-2-(1-methyl-2-phenylindol-3-yl)acetate;ethyl 2-(1-methyl-2-phenylindol-3-yl)-2-oxoacetate;1-methyl-2-phenylindole
SMILESCCOC(=O)C(=O)c1c(-c2ccccc2)n(C)c2ccccc12.CCOC(=O)C(O)c1c(-c2ccccc2)n(C)c2ccccc12.CCOC(C(=O)O)c1c(-c2ccccc2)n(C)c2ccccc12.Cn1c(-c2ccccc2)cc2ccccc21
InChIInChI=1S/2C19H19NO3.C19H17NO3.C15H13N/c1-3-23-18(19(21)22)16-14-11-7-8-12-15(14)20(2)17(16)13-9-5-4-6-10-13;2*1-3-23-19(22)18(21)16-14-11-7-8-12-15(14)20(2)17(16)13-9-5-4-6-10-13;1-16-14-10-6-5-9-13(14)11-15(16)12-7-3-2-4-8-12/h4-12,18H,3H2,1-2H3,(H,21,22);4-12,18,21H,3H2,1-2H3;4-12H,3H2,1-2H3;2-11H,1H3
InChIKeyBTQDVPZSDIBJFJ-UHFFFAOYSA-N
MW1133.35 g/mol
LogP14.89
Rot. Bonds14

About 2-ethoxy-2-(1-methyl-2-phenylindol-3-yl)acetic acid;ethyl 2-hydroxy-2-(1-methyl-2-phenylindol-3-yl)acetate;ethyl 2-(1-methyl-2-phenylindol-3-yl)-2-oxoacetate;1-methyl-2-phenylindole

2-ethoxy-2-(1-methyl-2-phenylindol-3-yl)acetic acid;ethyl 2-hydroxy-2-(1-methyl-2-phenylindol-3-yl)acetate;ethyl 2-(1-methyl-2-phenylindol-3-yl)-2-oxoacetate;1-methyl-2-phenylindole (PubChem CID 157458411) has the molecular formula C72H68N4O9 and a molecular weight of 1133.35 g/mol. Its IUPAC name is 2-ethoxy-2-(1-methyl-2-phenylindol-3-yl)acetic acid;ethyl 2-hydroxy-2-(1-methyl-2-phenylindol-3-yl)acetate;ethyl 2-(1-methyl-2-phenylindol-3-yl)-2-oxoacetate;1-methyl-2-phenylindole.

Molecular Properties

Compound Name2-ethoxy-2-(1-methyl-2-phenylindol-3-yl)acetic acid;ethyl 2-hydroxy-2-(1-methyl-2-phenylindol-3-yl)acetate;ethyl 2-(1-methyl-2-phenylindol-3-yl)-2-oxoacetate;1-methyl-2-phenylindole
PubChem CID157458411
Molecular FormulaC72H68N4O9
Molecular Weight1133.35 g/mol
Exact Mass1132.50
IUPAC Name2-ethoxy-2-(1-methyl-2-phenylindol-3-yl)acetic acid;ethyl 2-hydroxy-2-(1-methyl-2-phenylindol-3-yl)acetate;ethyl 2-(1-methyl-2-phenylindol-3-yl)-2-oxoacetate;1-methyl-2-phenylindole
SMILESCCOC(=O)C(=O)c1c(-c2ccccc2)n(C)c2ccccc12.CCOC(=O)C(O)c1c(-c2ccccc2)n(C)c2ccccc12.CCOC(C(=O)O)c1c(-c2ccccc2)n(C)c2ccccc12.Cn1c(-c2ccccc2)cc2ccccc21
InChIInChI=1S/2C19H19NO3.C19H17NO3.C15H13N/c1-3-23-18(19(21)22)16-14-11-7-8-12-15(14)20(2)17(16)13-9-5-4-6-10-13;2*1-3-23-19(22)18(21)16-14-11-7-8-12-15(14)20(2)17(16)13-9-5-4-6-10-13;1-16-14-10-6-5-9-13(14)11-15(16)12-7-3-2-4-8-12/h4-12,18H,3H2,1-2H3,(H,21,22);4-12,18,21H,3H2,1-2H3;4-12H,3H2,1-2H3;2-11H,1H3
InChIKeyBTQDVPZSDIBJFJ-UHFFFAOYSA-N
XLogP14.89
TPSA156.15 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001133.35
LogP ≤ 514.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-2-(1-methyl-2-phenylindol-3-yl)acetic acid;ethyl 2-hydroxy-2-(1-methyl-2-phenylindol-3-yl)acetate;ethyl 2-(1-methyl-2-phenylindol-3-yl)-2-oxoacetate;1-methyl-2-phenylindole?
The IUPAC name of 2-ethoxy-2-(1-methyl-2-phenylindol-3-yl)acetic acid;ethyl 2-hydroxy-2-(1-methyl-2-phenylindol-3-yl)acetate;ethyl 2-(1-methyl-2-phenylindol-3-yl)-2-oxoacetate;1-methyl-2-phenylindole (CID 157458411) is 2-ethoxy-2-(1-methyl-2-phenylindol-3-yl)acetic acid;ethyl 2-hydroxy-2-(1-methyl-2-phenylindol-3-yl)acetate;ethyl 2-(1-methyl-2-phenylindol-3-yl)-2-oxoacetate;1-methyl-2-phenylindole.
What is the SMILES notation for 2-ethoxy-2-(1-methyl-2-phenylindol-3-yl)acetic acid;ethyl 2-hydroxy-2-(1-methyl-2-phenylindol-3-yl)acetate;ethyl 2-(1-methyl-2-phenylindol-3-yl)-2-oxoacetate;1-methyl-2-phenylindole?
The canonical SMILES for 2-ethoxy-2-(1-methyl-2-phenylindol-3-yl)acetic acid;ethyl 2-hydroxy-2-(1-methyl-2-phenylindol-3-yl)acetate;ethyl 2-(1-methyl-2-phenylindol-3-yl)-2-oxoacetate;1-methyl-2-phenylindole is CCOC(=O)C(=O)c1c(-c2ccccc2)n(C)c2ccccc12.CCOC(=O)C(O)c1c(-c2ccccc2)n(C)c2ccccc12.CCOC(C(=O)O)c1c(-c2ccccc2)n(C)c2ccccc12.Cn1c(-c2ccccc2)cc2ccccc21.
What is the InChIKey of 2-ethoxy-2-(1-methyl-2-phenylindol-3-yl)acetic acid;ethyl 2-hydroxy-2-(1-methyl-2-phenylindol-3-yl)acetate;ethyl 2-(1-methyl-2-phenylindol-3-yl)-2-oxoacetate;1-methyl-2-phenylindole?
The InChIKey is BTQDVPZSDIBJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H19NO3.C19H17NO3.C15H13N/c1-3-23-18(19(21)22)16-14-11-7-8-12-15(14)20(2)17(16)13-9-5-4-6-10-13;2*1-3-23-19(22)18(21)16-14-11-7-8-12-15(14)20(2)17(16)13-9-5-4-6-10-13;1-16-14-10-6-5-9-13(14)11-15(16)12-7-3-2-4-8-12/h4-12,18H,3H2,1-2H3,(H,21,22);4-12,18,21H,3H2,1-2H3;4-12H,3H2,1-2H3;2-11H,1H3.
What are the key properties of 2-ethoxy-2-(1-methyl-2-phenylindol-3-yl)acetic acid;ethyl 2-hydroxy-2-(1-methyl-2-phenylindol-3-yl)acetate;ethyl 2-(1-methyl-2-phenylindol-3-yl)-2-oxoacetate;1-methyl-2-phenylindole?
2-ethoxy-2-(1-methyl-2-phenylindol-3-yl)acetic acid;ethyl 2-hydroxy-2-(1-methyl-2-phenylindol-3-yl)acetate;ethyl 2-(1-methyl-2-phenylindol-3-yl)-2-oxoacetate;1-methyl-2-phenylindole has a molecular weight of 1133.35 g/mol, XLogP of 14.89, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-2-(1-methyl-2-phenylindol-3-yl)acetic acid;ethyl 2-hydroxy-2-(1-methyl-2-phenylindol-3-yl)acetate;ethyl 2-(1-methyl-2-phenylindol-3-yl)-2-oxoacetate;1-methyl-2-phenylindole is sourced from PubChem (CID 157458411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).