6-cyano-1-[(2-ethoxy-5-phenylphenyl)methyl]indole-2-carboxylic acid

C25H20N2O3 — CID 175143205

IUPAC6-cyano-1-[(2-ethoxy-5-phenylphenyl)methyl]indole-2-carboxylic acid
SMILESCCOc1ccc(-c2ccccc2)cc1Cn1c(C(=O)O)cc2ccc(C#N)cc21
InChIInChI=1S/C25H20N2O3/c1-2-30-24-11-10-19(18-6-4-3-5-7-18)13-21(24)16-27-22-12-17(15-26)8-9-20(22)14-23(27)25(28)29/h3-14H,2,16H2,1H3,(H,28,29)
InChIKeyXBDVVLYZHHPUQK-UHFFFAOYSA-N
MW396.45 g/mol
LogP5.33
Rot. Bonds6

About 6-cyano-1-[(2-ethoxy-5-phenylphenyl)methyl]indole-2-carboxylic acid

6-cyano-1-[(2-ethoxy-5-phenylphenyl)methyl]indole-2-carboxylic acid (PubChem CID 175143205) has the molecular formula C25H20N2O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 6-cyano-1-[(2-ethoxy-5-phenylphenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name6-cyano-1-[(2-ethoxy-5-phenylphenyl)methyl]indole-2-carboxylic acid
PubChem CID175143205
Molecular FormulaC25H20N2O3
Molecular Weight396.45 g/mol
Exact Mass396.15
IUPAC Name6-cyano-1-[(2-ethoxy-5-phenylphenyl)methyl]indole-2-carboxylic acid
SMILESCCOc1ccc(-c2ccccc2)cc1Cn1c(C(=O)O)cc2ccc(C#N)cc21
InChIInChI=1S/C25H20N2O3/c1-2-30-24-11-10-19(18-6-4-3-5-7-18)13-21(24)16-27-22-12-17(15-26)8-9-20(22)14-23(27)25(28)29/h3-14H,2,16H2,1H3,(H,28,29)
InChIKeyXBDVVLYZHHPUQK-UHFFFAOYSA-N
XLogP5.33
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.45
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-bromo-2,3-dimethoxyphenyl)methyl]-5-cyanoindole-2-carboxylic acid
CID 68551744
5-cyano-2-ethoxybenzoic acid
CID 51712745
methyl 6-cyano-1-ethylindole-2-carboxylate
CID 45095679
3-(2-ethoxy-5-phenylphenyl)propanoic acid
CID 83969109
ethyl 1-(benzenesulfonyl)-6-cyanoindole-2-carboxylate
CID 126608454
ethyl 6-cyano-1-(2-fluoroethyl)indole-2-carboxylate
CID 142633823
5-(3-cyanophenyl)-2-propoxybenzoic acid
CID 69110749
ethyl 4-(3-cyanophenyl)benzoate
CID 71764677
3-ethoxy-4-phenacyloxybenzonitrile
CID 7993363
N-[[5-(4-cyanophenyl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
CID 69166384
[6-cyano-1-(naphthalen-1-ylmethyl)indol-2-yl]carbamic acid
CID 146459969
4-ethoxy-3-propylbenzonitrile
CID 142917142

Frequently Asked Questions

What is the IUPAC name of 6-cyano-1-[(2-ethoxy-5-phenylphenyl)methyl]indole-2-carboxylic acid?
The IUPAC name of 6-cyano-1-[(2-ethoxy-5-phenylphenyl)methyl]indole-2-carboxylic acid (CID 175143205) is 6-cyano-1-[(2-ethoxy-5-phenylphenyl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 6-cyano-1-[(2-ethoxy-5-phenylphenyl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 6-cyano-1-[(2-ethoxy-5-phenylphenyl)methyl]indole-2-carboxylic acid is CCOc1ccc(-c2ccccc2)cc1Cn1c(C(=O)O)cc2ccc(C#N)cc21.
What is the InChIKey of 6-cyano-1-[(2-ethoxy-5-phenylphenyl)methyl]indole-2-carboxylic acid?
The InChIKey is XBDVVLYZHHPUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O3/c1-2-30-24-11-10-19(18-6-4-3-5-7-18)13-21(24)16-27-22-12-17(15-26)8-9-20(22)14-23(27)25(28)29/h3-14H,2,16H2,1H3,(H,28,29).
What are the key properties of 6-cyano-1-[(2-ethoxy-5-phenylphenyl)methyl]indole-2-carboxylic acid?
6-cyano-1-[(2-ethoxy-5-phenylphenyl)methyl]indole-2-carboxylic acid has a molecular weight of 396.45 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-1-[(2-ethoxy-5-phenylphenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 175143205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).