1,7-dimethyl-5-phenylmethoxyindole-2-carboxylic acid

C18H17NO3 — CID 145364314

IUPAC1,7-dimethyl-5-phenylmethoxyindole-2-carboxylic acid
SMILESCc1cc(OCc2ccccc2)cc2cc(C(=O)O)n(C)c12
InChIInChI=1S/C18H17NO3/c1-12-8-15(22-11-13-6-4-3-5-7-13)9-14-10-16(18(20)21)19(2)17(12)14/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeySWFINAIAJVKRCD-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.76
Rot. Bonds4

About 1,7-dimethyl-5-phenylmethoxyindole-2-carboxylic acid

1,7-dimethyl-5-phenylmethoxyindole-2-carboxylic acid (PubChem CID 145364314) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1,7-dimethyl-5-phenylmethoxyindole-2-carboxylic acid.

Molecular Properties

Compound Name1,7-dimethyl-5-phenylmethoxyindole-2-carboxylic acid
PubChem CID145364314
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name1,7-dimethyl-5-phenylmethoxyindole-2-carboxylic acid
SMILESCc1cc(OCc2ccccc2)cc2cc(C(=O)O)n(C)c12
InChIInChI=1S/C18H17NO3/c1-12-8-15(22-11-13-6-4-3-5-7-13)9-14-10-16(18(20)21)19(2)17(12)14/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeySWFINAIAJVKRCD-UHFFFAOYSA-N
XLogP3.76
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,7-dimethyl-5-phenylmethoxyindole-2-carboxylic acid?
The IUPAC name of 1,7-dimethyl-5-phenylmethoxyindole-2-carboxylic acid (CID 145364314) is 1,7-dimethyl-5-phenylmethoxyindole-2-carboxylic acid.
What is the SMILES notation for 1,7-dimethyl-5-phenylmethoxyindole-2-carboxylic acid?
The canonical SMILES for 1,7-dimethyl-5-phenylmethoxyindole-2-carboxylic acid is Cc1cc(OCc2ccccc2)cc2cc(C(=O)O)n(C)c12.
What is the InChIKey of 1,7-dimethyl-5-phenylmethoxyindole-2-carboxylic acid?
The InChIKey is SWFINAIAJVKRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-12-8-15(22-11-13-6-4-3-5-7-13)9-14-10-16(18(20)21)19(2)17(12)14/h3-10H,11H2,1-2H3,(H,20,21).
What are the key properties of 1,7-dimethyl-5-phenylmethoxyindole-2-carboxylic acid?
1,7-dimethyl-5-phenylmethoxyindole-2-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dimethyl-5-phenylmethoxyindole-2-carboxylic acid is sourced from PubChem (CID 145364314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).