1,5-dimethyl-4-phenylmethoxyindole-2-carboxylic acid

C18H17NO3 — CID 135053712

IUPAC1,5-dimethyl-4-phenylmethoxyindole-2-carboxylic acid
SMILESCc1ccc2c(cc(C(=O)O)n2C)c1OCc1ccccc1
InChIInChI=1S/C18H17NO3/c1-12-8-9-15-14(10-16(18(20)21)19(15)2)17(12)22-11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyTUSWBWCYHXRPCI-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.76
Rot. Bonds4

About 1,5-dimethyl-4-phenylmethoxyindole-2-carboxylic acid

1,5-dimethyl-4-phenylmethoxyindole-2-carboxylic acid (PubChem CID 135053712) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1,5-dimethyl-4-phenylmethoxyindole-2-carboxylic acid.

Molecular Properties

Compound Name1,5-dimethyl-4-phenylmethoxyindole-2-carboxylic acid
PubChem CID135053712
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name1,5-dimethyl-4-phenylmethoxyindole-2-carboxylic acid
SMILESCc1ccc2c(cc(C(=O)O)n2C)c1OCc1ccccc1
InChIInChI=1S/C18H17NO3/c1-12-8-9-15-14(10-16(18(20)21)19(15)2)17(12)22-11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyTUSWBWCYHXRPCI-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 1,5-dimethyl-4-phenylmethoxyindole-2-carboxylic acid?
The IUPAC name of 1,5-dimethyl-4-phenylmethoxyindole-2-carboxylic acid (CID 135053712) is 1,5-dimethyl-4-phenylmethoxyindole-2-carboxylic acid.
What is the SMILES notation for 1,5-dimethyl-4-phenylmethoxyindole-2-carboxylic acid?
The canonical SMILES for 1,5-dimethyl-4-phenylmethoxyindole-2-carboxylic acid is Cc1ccc2c(cc(C(=O)O)n2C)c1OCc1ccccc1.
What is the InChIKey of 1,5-dimethyl-4-phenylmethoxyindole-2-carboxylic acid?
The InChIKey is TUSWBWCYHXRPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-12-8-9-15-14(10-16(18(20)21)19(15)2)17(12)22-11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,20,21).
What are the key properties of 1,5-dimethyl-4-phenylmethoxyindole-2-carboxylic acid?
1,5-dimethyl-4-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 1,5-dimethyl-4-phenylmethoxyindole-2-carboxylic acid is sourced from PubChem (CID 135053712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).