3-[2-(1,3-benzodioxol-5-yl)ethyl]-5-phenylmethoxy-1H-indole-2-carboxylic acid

C25H21NO5 — CID 174324052

IUPAC3-[2-(1,3-benzodioxol-5-yl)ethyl]-5-phenylmethoxy-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccc(OCc3ccccc3)cc2c1CCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H21NO5/c27-25(28)24-19(9-6-16-7-11-22-23(12-16)31-15-30-22)20-13-18(8-10-21(20)26-24)29-14-17-4-2-1-3-5-17/h1-5,7-8,10-13,26H,6,9,14-15H2,(H,27,28)
InChIKeyOEXOEZILCMABJJ-UHFFFAOYSA-N
MW415.45 g/mol
LogP4.96
Rot. Bonds7

About 3-[2-(1,3-benzodioxol-5-yl)ethyl]-5-phenylmethoxy-1H-indole-2-carboxylic acid

3-[2-(1,3-benzodioxol-5-yl)ethyl]-5-phenylmethoxy-1H-indole-2-carboxylic acid (PubChem CID 174324052) has the molecular formula C25H21NO5 and a molecular weight of 415.45 g/mol. Its IUPAC name is 3-[2-(1,3-benzodioxol-5-yl)ethyl]-5-phenylmethoxy-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(1,3-benzodioxol-5-yl)ethyl]-5-phenylmethoxy-1H-indole-2-carboxylic acid
PubChem CID174324052
Molecular FormulaC25H21NO5
Molecular Weight415.45 g/mol
Exact Mass415.14
IUPAC Name3-[2-(1,3-benzodioxol-5-yl)ethyl]-5-phenylmethoxy-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccc(OCc3ccccc3)cc2c1CCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H21NO5/c27-25(28)24-19(9-6-16-7-11-22-23(12-16)31-15-30-22)20-13-18(8-10-21(20)26-24)29-14-17-4-2-1-3-5-17/h1-5,7-8,10-13,26H,6,9,14-15H2,(H,27,28)
InChIKeyOEXOEZILCMABJJ-UHFFFAOYSA-N
XLogP4.96
TPSA80.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

5-[(4-carboxyphenyl)methoxy]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1H-indole-2-carboxylic acid
CID 70101051
4-[2-(1,3-benzodioxol-5-yl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine
CID 5012235
1-(3-methyl-5-phenylmethoxy-1H-indol-2-yl)propan-1-one
CID 143156217
5-[2-[(2-carboxybenzoyl)amino]ethoxy]-3-[2-[(2-carboxybenzoyl)amino]ethyl]-1H-indole-2-carboxylic acid
CID 15140322
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 29111404
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-phenylmethoxyphenyl)methanamine;hydrochloride
CID 17291782
benzyl 3-(1,3-benzodioxol-5-yl)-2-oxopropanoate
CID 134392561
ethyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-cyanophenyl)methoxy]-1H-indole-2-carboxylate
CID 70099059
2-(1,3-benzodioxol-5-yloxy)-N-(2-phenylethyl)acetamide
CID 7894443
N-(4-phenylmethoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 777218
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1H-indole-2-carboxamide
CID 110851797
1,3-benzodioxol-5-yl 3,5-dimethoxy-4-phenylmethoxybenzoate
CID 9243949

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)ethyl]-5-phenylmethoxy-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)ethyl]-5-phenylmethoxy-1H-indole-2-carboxylic acid (CID 174324052) is 3-[2-(1,3-benzodioxol-5-yl)ethyl]-5-phenylmethoxy-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[2-(1,3-benzodioxol-5-yl)ethyl]-5-phenylmethoxy-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[2-(1,3-benzodioxol-5-yl)ethyl]-5-phenylmethoxy-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2ccc(OCc3ccccc3)cc2c1CCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-[2-(1,3-benzodioxol-5-yl)ethyl]-5-phenylmethoxy-1H-indole-2-carboxylic acid?
The InChIKey is OEXOEZILCMABJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO5/c27-25(28)24-19(9-6-16-7-11-22-23(12-16)31-15-30-22)20-13-18(8-10-21(20)26-24)29-14-17-4-2-1-3-5-17/h1-5,7-8,10-13,26H,6,9,14-15H2,(H,27,28).
What are the key properties of 3-[2-(1,3-benzodioxol-5-yl)ethyl]-5-phenylmethoxy-1H-indole-2-carboxylic acid?
3-[2-(1,3-benzodioxol-5-yl)ethyl]-5-phenylmethoxy-1H-indole-2-carboxylic acid has a molecular weight of 415.45 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzodioxol-5-yl)ethyl]-5-phenylmethoxy-1H-indole-2-carboxylic acid is sourced from PubChem (CID 174324052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).