3-(carboxymethyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid

C22H17NO4 — CID 58900234

IUPAC3-(carboxymethyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid
SMILESO=C(O)Cc1c(C(=O)O)n(Cc2cccc3ccccc23)c2ccccc12
InChIInChI=1S/C22H17NO4/c24-20(25)12-18-17-10-3-4-11-19(17)23(21(18)22(26)27)13-15-8-5-7-14-6-1-2-9-16(14)15/h1-11H,12-13H2,(H,24,25)(H,26,27)
InChIKeyZMKWPJJBVHUQBL-UHFFFAOYSA-N
MW359.38 g/mol
LogP4.17
Rot. Bonds5

About 3-(carboxymethyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid

3-(carboxymethyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid (PubChem CID 58900234) has the molecular formula C22H17NO4 and a molecular weight of 359.38 g/mol. Its IUPAC name is 3-(carboxymethyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid
PubChem CID58900234
Molecular FormulaC22H17NO4
Molecular Weight359.38 g/mol
Exact Mass359.12
IUPAC Name3-(carboxymethyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid
SMILESO=C(O)Cc1c(C(=O)O)n(Cc2cccc3ccccc23)c2ccccc12
InChIInChI=1S/C22H17NO4/c24-20(25)12-18-17-10-3-4-11-19(17)23(21(18)22(26)27)13-15-8-5-7-14-6-1-2-9-16(14)15/h1-11H,12-13H2,(H,24,25)(H,26,27)
InChIKeyZMKWPJJBVHUQBL-UHFFFAOYSA-N
XLogP4.17
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(carboxymethyl)-1-[(7-fluoronaphthalen-1-yl)methyl]indole-2-carboxylic acid
CID 58900279
3-(aminomethyl)-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid;hydrochloride
CID 68579781
3-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid
CID 58900226
5-fluoro-3-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid
CID 58900284
5-fluoro-3-(2-morpholin-4-yl-2-oxoethyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid
CID 58900225
tetrakis(2-naphthalen-1-ylacetic acid);samarium
CID 175232376
3-(3-naphthalen-1-yloxypropyl)-1-[(2-phenylphenyl)methyl]indole-2-carboxylic acid
CID 67315494
potassium;2-naphthalen-1-ylacetic acid;hydroxide
CID 174974988
1-[(2-fluorophenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid
CID 53207040
3-[(cyclopropylamino)methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53207148
1-(naphthalen-1-ylmethyl)indole-3-carboxylic acid
CID 91690124
9-(naphthalen-1-ylmethyl)carbazole-4-carboxamide
CID 70088178

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid?
The IUPAC name of 3-(carboxymethyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid (CID 58900234) is 3-(carboxymethyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid is O=C(O)Cc1c(C(=O)O)n(Cc2cccc3ccccc23)c2ccccc12.
What is the InChIKey of 3-(carboxymethyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid?
The InChIKey is ZMKWPJJBVHUQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO4/c24-20(25)12-18-17-10-3-4-11-19(17)23(21(18)22(26)27)13-15-8-5-7-14-6-1-2-9-16(14)15/h1-11H,12-13H2,(H,24,25)(H,26,27).
What are the key properties of 3-(carboxymethyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid?
3-(carboxymethyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid has a molecular weight of 359.38 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid is sourced from PubChem (CID 58900234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).