4-(4-ethoxyphenyl)-1H-indole-2-carboxylic acid

C17H15NO3 — CID 66841435

IUPAC4-(4-ethoxyphenyl)-1H-indole-2-carboxylic acid
SMILESCCOc1ccc(-c2cccc3[nH]c(C(=O)O)cc23)cc1
InChIInChI=1S/C17H15NO3/c1-2-21-12-8-6-11(7-9-12)13-4-3-5-15-14(13)10-16(18-15)17(19)20/h3-10,18H,2H2,1H3,(H,19,20)
InChIKeyXXIRXGQNEUCGCN-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.93
Rot. Bonds4

About 4-(4-ethoxyphenyl)-1H-indole-2-carboxylic acid

4-(4-ethoxyphenyl)-1H-indole-2-carboxylic acid (PubChem CID 66841435) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-ethoxyphenyl)-1H-indole-2-carboxylic acid
PubChem CID66841435
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name4-(4-ethoxyphenyl)-1H-indole-2-carboxylic acid
SMILESCCOc1ccc(-c2cccc3[nH]c(C(=O)O)cc23)cc1
InChIInChI=1S/C17H15NO3/c1-2-21-12-8-6-11(7-9-12)13-4-3-5-15-14(13)10-16(18-15)17(19)20/h3-10,18H,2H2,1H3,(H,19,20)
InChIKeyXXIRXGQNEUCGCN-UHFFFAOYSA-N
XLogP3.93
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-ethoxyphenyl)-N-piperidin-4-yl-1H-indole-2-carboxamide
CID 66841712
4-(4-ethoxyphenyl)-1H-indole-2-carboxylic acid;N-[1-[2-(4-hydroxypiperidin-1-yl)ethyl]piperidin-4-yl]-4-(4-methoxyphenyl)-1H-indole-2-carboxamide
CID 158308065
4-(4-ethoxyphenyl)-1H-indole
CID 141124806
N-[(4-ethoxyphenyl)methyl]-4-fluoro-N-methyl-1H-indole-2-carboxamide
CID 36711727
N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(6-methoxy-3-pyridinyl)-1H-indole-2-carboxamide;4-(4-ethoxyphenyl)-N-[1-(2-piperidin-1-ylethyl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 159363735
4,6-diethoxy-1H-indole-2-carboxylic acid
CID 7141872
1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-amine;N-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]-4-(4-ethoxyphenyl)-1H-indole-2-carboxamide
CID 172862131
4-propan-2-yloxy-1H-indole-2-carboxylic acid
CID 66841602
3-(4-ethoxyphenyl)pyridine-2-carboxylic acid
CID 82085089
N-[1-[2-(4-hydroxypiperidin-1-yl)ethyl]piperidin-4-yl]-4-(4-methoxyphenyl)-1H-indole-2-carboxamide
CID 59600252
2-(4-ethoxyphenyl)-1H-benzimidazole-4-carboxylic acid
CID 63030910
4-(4-fluorophenyl)-N-pentyl-1H-indole-2-carboxamide
CID 151038439

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyphenyl)-1H-indole-2-carboxylic acid?
The IUPAC name of 4-(4-ethoxyphenyl)-1H-indole-2-carboxylic acid (CID 66841435) is 4-(4-ethoxyphenyl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 4-(4-ethoxyphenyl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 4-(4-ethoxyphenyl)-1H-indole-2-carboxylic acid is CCOc1ccc(-c2cccc3[nH]c(C(=O)O)cc23)cc1.
What is the InChIKey of 4-(4-ethoxyphenyl)-1H-indole-2-carboxylic acid?
The InChIKey is XXIRXGQNEUCGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-2-21-12-8-6-11(7-9-12)13-4-3-5-15-14(13)10-16(18-15)17(19)20/h3-10,18H,2H2,1H3,(H,19,20).
What are the key properties of 4-(4-ethoxyphenyl)-1H-indole-2-carboxylic acid?
4-(4-ethoxyphenyl)-1H-indole-2-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyphenyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 66841435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).