3-(2-benzyl-1H-indol-5-yl)-2-ethoxypropanoic acid

C20H21NO3 — CID 44625054

IUPAC3-(2-benzyl-1H-indol-5-yl)-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc2[nH]c(Cc3ccccc3)cc2c1)C(=O)O
InChIInChI=1S/C20H21NO3/c1-2-24-19(20(22)23)12-15-8-9-18-16(10-15)13-17(21-18)11-14-6-4-3-5-7-14/h3-10,13,19,21H,2,11-12H2,1H3,(H,22,23)
InChIKeyXRWRZIBPGFSYRO-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.79
Rot. Bonds7

About 3-(2-benzyl-1H-indol-5-yl)-2-ethoxypropanoic acid

3-(2-benzyl-1H-indol-5-yl)-2-ethoxypropanoic acid (PubChem CID 44625054) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 3-(2-benzyl-1H-indol-5-yl)-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-(2-benzyl-1H-indol-5-yl)-2-ethoxypropanoic acid
PubChem CID44625054
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name3-(2-benzyl-1H-indol-5-yl)-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc2[nH]c(Cc3ccccc3)cc2c1)C(=O)O
InChIInChI=1S/C20H21NO3/c1-2-24-19(20(22)23)12-15-8-9-18-16(10-15)13-17(21-18)11-14-6-4-3-5-7-14/h3-10,13,19,21H,2,11-12H2,1H3,(H,22,23)
InChIKeyXRWRZIBPGFSYRO-UHFFFAOYSA-N
XLogP3.79
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-(naphthalen-2-ylmethyl)-1H-indol-5-yl]-2-(2,2,2-trifluoroethoxy)propanoic acid
CID 44601453
2-ethoxy-3-phenylpropanoic acid
CID 54403311
3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 141125255
2-ethoxy-3-(1H-indol-6-yl)propanoic acid
CID 22485680
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
2-ethoxy-3-(3-methylphenyl)propanoic acid
CID 84722685
2-ethoxy-3-(4-methoxyphenyl)propanoic acid
CID 11183680
3-(3-chlorophenyl)-2-ethoxypropanoic acid
CID 84726077
2-ethoxy-3-(4-iodophenyl)propanoic acid
CID 133245448
3-(4-chlorophenyl)-2-ethoxypropanoic acid
CID 84726078
2-ethoxy-3-[2-[(4-phenylmethoxyphenyl)methyl]-1,3-benzoxazol-5-yl]propanoic acid
CID 19918498
3-(4-amino-2,3-dibenzylphenyl)-2-ethoxypropanoic acid
CID 174490726

Frequently Asked Questions

What is the IUPAC name of 3-(2-benzyl-1H-indol-5-yl)-2-ethoxypropanoic acid?
The IUPAC name of 3-(2-benzyl-1H-indol-5-yl)-2-ethoxypropanoic acid (CID 44625054) is 3-(2-benzyl-1H-indol-5-yl)-2-ethoxypropanoic acid.
What is the SMILES notation for 3-(2-benzyl-1H-indol-5-yl)-2-ethoxypropanoic acid?
The canonical SMILES for 3-(2-benzyl-1H-indol-5-yl)-2-ethoxypropanoic acid is CCOC(Cc1ccc2[nH]c(Cc3ccccc3)cc2c1)C(=O)O.
What is the InChIKey of 3-(2-benzyl-1H-indol-5-yl)-2-ethoxypropanoic acid?
The InChIKey is XRWRZIBPGFSYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-2-24-19(20(22)23)12-15-8-9-18-16(10-15)13-17(21-18)11-14-6-4-3-5-7-14/h3-10,13,19,21H,2,11-12H2,1H3,(H,22,23).
What are the key properties of 3-(2-benzyl-1H-indol-5-yl)-2-ethoxypropanoic acid?
3-(2-benzyl-1H-indol-5-yl)-2-ethoxypropanoic acid has a molecular weight of 323.39 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzyl-1H-indol-5-yl)-2-ethoxypropanoic acid is sourced from PubChem (CID 44625054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).