3-(carboxymethyl)-2-naphthalen-1-yl-1H-indole-5-carboxylic acid

C21H15NO4 — CID 4683567

IUPAC3-(carboxymethyl)-2-naphthalen-1-yl-1H-indole-5-carboxylic acid
SMILESO=C(O)Cc1c(-c2cccc3ccccc23)[nH]c2ccc(C(=O)O)cc12
InChIInChI=1S/C21H15NO4/c23-19(24)11-17-16-10-13(21(25)26)8-9-18(16)22-20(17)15-7-3-5-12-4-1-2-6-14(12)15/h1-10,22H,11H2,(H,23,24)(H,25,26)
InChIKeyWUQOPGBKUTVLQC-UHFFFAOYSA-N
MW345.35 g/mol
LogP4.31
Rot. Bonds4

About 3-(carboxymethyl)-2-naphthalen-1-yl-1H-indole-5-carboxylic acid

3-(carboxymethyl)-2-naphthalen-1-yl-1H-indole-5-carboxylic acid (PubChem CID 4683567) has the molecular formula C21H15NO4 and a molecular weight of 345.35 g/mol. Its IUPAC name is 3-(carboxymethyl)-2-naphthalen-1-yl-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethyl)-2-naphthalen-1-yl-1H-indole-5-carboxylic acid
PubChem CID4683567
Molecular FormulaC21H15NO4
Molecular Weight345.35 g/mol
Exact Mass345.10
IUPAC Name3-(carboxymethyl)-2-naphthalen-1-yl-1H-indole-5-carboxylic acid
SMILESO=C(O)Cc1c(-c2cccc3ccccc23)[nH]c2ccc(C(=O)O)cc12
InChIInChI=1S/C21H15NO4/c23-19(24)11-17-16-10-13(21(25)26)8-9-18(16)22-20(17)15-7-3-5-12-4-1-2-6-14(12)15/h1-10,22H,11H2,(H,23,24)(H,25,26)
InChIKeyWUQOPGBKUTVLQC-UHFFFAOYSA-N
XLogP4.31
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-cyclohexyloxy-2-naphthalen-1-yl-1H-indol-3-yl)acetic acid
CID 3386582
3-(carboxymethyl)-2-(2,5-dimethoxyphenyl)-1H-indole-5-carboxylic acid
CID 4233238
3-(carboxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-indole-5-carboxylic acid
CID 3956737
2-(5-bromo-2-methoxyphenyl)-3-(carboxymethyl)-1H-indole-5-carboxylic acid
CID 3633848
3-(4-aminobutyl)-2-(2-bromophenyl)-1H-indole-5-carboxylic acid
CID 3883431
2-[5-chloro-2-(2,3-dimethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3275365
6-naphthalen-1-ylnaphthalene-2-carboxylic acid
CID 57264247
4-naphthalen-1-ylbenzoic acid
CID 2760151
2-[5-ethoxy-2-(2-ethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 4004569
8-(2-hydroxyphenyl)naphthalene-2-carboxylic acid
CID 58553658
2-[2-(2,3-dichlorophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid
CID 3967064
2-[5-ethoxy-2-(2-fluorophenyl)-1H-indol-3-yl]acetic acid
CID 4213558

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethyl)-2-naphthalen-1-yl-1H-indole-5-carboxylic acid?
The IUPAC name of 3-(carboxymethyl)-2-naphthalen-1-yl-1H-indole-5-carboxylic acid (CID 4683567) is 3-(carboxymethyl)-2-naphthalen-1-yl-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-(carboxymethyl)-2-naphthalen-1-yl-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-(carboxymethyl)-2-naphthalen-1-yl-1H-indole-5-carboxylic acid is O=C(O)Cc1c(-c2cccc3ccccc23)[nH]c2ccc(C(=O)O)cc12.
What is the InChIKey of 3-(carboxymethyl)-2-naphthalen-1-yl-1H-indole-5-carboxylic acid?
The InChIKey is WUQOPGBKUTVLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO4/c23-19(24)11-17-16-10-13(21(25)26)8-9-18(16)22-20(17)15-7-3-5-12-4-1-2-6-14(12)15/h1-10,22H,11H2,(H,23,24)(H,25,26).
What are the key properties of 3-(carboxymethyl)-2-naphthalen-1-yl-1H-indole-5-carboxylic acid?
3-(carboxymethyl)-2-naphthalen-1-yl-1H-indole-5-carboxylic acid has a molecular weight of 345.35 g/mol, XLogP of 4.31, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethyl)-2-naphthalen-1-yl-1H-indole-5-carboxylic acid is sourced from PubChem (CID 4683567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).