2-[4-(4-cyanophenoxy)phenyl]-6-methyl-3H-indole-4-carboxylic acid

C23H16N2O3 — CID 58073854

IUPAC2-[4-(4-cyanophenoxy)phenyl]-6-methyl-3H-indole-4-carboxylic acid
SMILESCc1cc2c(c(C(=O)O)c1)CC(c1ccc(Oc3ccc(C#N)cc3)cc1)=N2
InChIInChI=1S/C23H16N2O3/c1-14-10-20(23(26)27)19-12-21(25-22(19)11-14)16-4-8-18(9-5-16)28-17-6-2-15(13-24)3-7-17/h2-11H,12H2,1H3,(H,26,27)
InChIKeyGWSLQWDNOIAYRK-UHFFFAOYSA-N
MW368.39 g/mol
LogP5.03
Rot. Bonds4

About 2-[4-(4-cyanophenoxy)phenyl]-6-methyl-3H-indole-4-carboxylic acid

2-[4-(4-cyanophenoxy)phenyl]-6-methyl-3H-indole-4-carboxylic acid (PubChem CID 58073854) has the molecular formula C23H16N2O3 and a molecular weight of 368.39 g/mol. Its IUPAC name is 2-[4-(4-cyanophenoxy)phenyl]-6-methyl-3H-indole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(4-cyanophenoxy)phenyl]-6-methyl-3H-indole-4-carboxylic acid
PubChem CID58073854
Molecular FormulaC23H16N2O3
Molecular Weight368.39 g/mol
Exact Mass368.12
IUPAC Name2-[4-(4-cyanophenoxy)phenyl]-6-methyl-3H-indole-4-carboxylic acid
SMILESCc1cc2c(c(C(=O)O)c1)CC(c1ccc(Oc3ccc(C#N)cc3)cc1)=N2
InChIInChI=1S/C23H16N2O3/c1-14-10-20(23(26)27)19-12-21(25-22(19)11-14)16-4-8-18(9-5-16)28-17-6-2-15(13-24)3-7-17/h2-11H,12H2,1H3,(H,26,27)
InChIKeyGWSLQWDNOIAYRK-UHFFFAOYSA-N
XLogP5.03
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.39
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-cyanophenoxy)-3-methylbenzoic acid
CID 55040112
2-(4-methylphenyl)-3H-indole-6-carbonitrile
CID 67596128
4-(4-cyanophenyl)benzoic acid;ethane
CID 143220259
4-(4-propanoylphenoxy)benzonitrile
CID 103604232
4-(3-cyano-5-methoxyphenoxy)benzoic acid
CID 103566581
4-[4-(4-cyanophenyl)phenyl]benzoic acid
CID 102170624
2-[4-(5-carbamoyl-3H-indol-2-yl)phenyl]-3H-indole-5-carboxamide;2-[4-(5-isocyano-3H-indol-2-yl)phenyl]-3H-indole-5-carbonitrile
CID 159051114
2-phenyl-3H-indole-4-carboxylic acid
CID 59625772
(3,5-dimethylphenyl) 4-cyanobenzoate
CID 4812788
3-[4-(4-cyanophenoxy)phenyl]propanoic acid
CID 116996810
4-(4-cyanophenoxy)pyridine-2-carboxylic acid
CID 43142929
4-(4-cyano-2-methoxyphenoxy)-2-methylbenzoic acid
CID 62134443

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyanophenoxy)phenyl]-6-methyl-3H-indole-4-carboxylic acid?
The IUPAC name of 2-[4-(4-cyanophenoxy)phenyl]-6-methyl-3H-indole-4-carboxylic acid (CID 58073854) is 2-[4-(4-cyanophenoxy)phenyl]-6-methyl-3H-indole-4-carboxylic acid.
What is the SMILES notation for 2-[4-(4-cyanophenoxy)phenyl]-6-methyl-3H-indole-4-carboxylic acid?
The canonical SMILES for 2-[4-(4-cyanophenoxy)phenyl]-6-methyl-3H-indole-4-carboxylic acid is Cc1cc2c(c(C(=O)O)c1)CC(c1ccc(Oc3ccc(C#N)cc3)cc1)=N2.
What is the InChIKey of 2-[4-(4-cyanophenoxy)phenyl]-6-methyl-3H-indole-4-carboxylic acid?
The InChIKey is GWSLQWDNOIAYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O3/c1-14-10-20(23(26)27)19-12-21(25-22(19)11-14)16-4-8-18(9-5-16)28-17-6-2-15(13-24)3-7-17/h2-11H,12H2,1H3,(H,26,27).
What are the key properties of 2-[4-(4-cyanophenoxy)phenyl]-6-methyl-3H-indole-4-carboxylic acid?
2-[4-(4-cyanophenoxy)phenyl]-6-methyl-3H-indole-4-carboxylic acid has a molecular weight of 368.39 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyanophenoxy)phenyl]-6-methyl-3H-indole-4-carboxylic acid is sourced from PubChem (CID 58073854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).