4-[1-benzyl-3-(carboxymethyl)-2-methylindol-5-yl]oxybutanoic acid

C22H23NO5 — CID 10809862

IUPAC4-[1-benzyl-3-(carboxymethyl)-2-methylindol-5-yl]oxybutanoic acid
SMILESCc1c(CC(=O)O)c2cc(OCCCC(=O)O)ccc2n1Cc1ccccc1
InChIInChI=1S/C22H23NO5/c1-15-18(13-22(26)27)19-12-17(28-11-5-8-21(24)25)9-10-20(19)23(15)14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3,(H,24,25)(H,26,27)
InChIKeyOPTKWFXPTZYQAD-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.87
Rot. Bonds9

About 4-[1-benzyl-3-(carboxymethyl)-2-methylindol-5-yl]oxybutanoic acid

4-[1-benzyl-3-(carboxymethyl)-2-methylindol-5-yl]oxybutanoic acid (PubChem CID 10809862) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is 4-[1-benzyl-3-(carboxymethyl)-2-methylindol-5-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[1-benzyl-3-(carboxymethyl)-2-methylindol-5-yl]oxybutanoic acid
PubChem CID10809862
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name4-[1-benzyl-3-(carboxymethyl)-2-methylindol-5-yl]oxybutanoic acid
SMILESCc1c(CC(=O)O)c2cc(OCCCC(=O)O)ccc2n1Cc1ccccc1
InChIInChI=1S/C22H23NO5/c1-15-18(13-22(26)27)19-12-17(28-11-5-8-21(24)25)9-10-20(19)23(15)14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3,(H,24,25)(H,26,27)
InChIKeyOPTKWFXPTZYQAD-UHFFFAOYSA-N
XLogP3.87
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Indomethacin
CID 3715
Bazedoxifene Acetate
CID 154256
5-Methoxyindoleacetic acid
CID 18986
Ethyl 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetate
CID 27861
Zindoxifene
CID 65645
(S)-3-(4-(2-Carbazol-9-Yl-Ethoxy)-Phenyl)-2-Ethoxy-Propionic Acid
CID 446758
4-(1-Benzyl-3-carbamoylmethyl-2-methyl-1H-indol-5-yloxy)-butyric acid
CID 3710
(3-(1-Benzyl-3-Carbamoylmethyl-2-Methyl-1h-Indol-5-Yloxy)-Propyl-)-Phosphonic Acid
CID 3711
Gemilukast
CID 46830962
5-Methoxy-1-methyl-1H-indole-2-carboxylic acid
CID 647460
1-(4-Chlorobenzyl)-5-methoxy-2-methylindole-3-acetic acid
CID 4059895
5-Methoxy-2-methylindole-3-acetic acid
CID 76151

Frequently Asked Questions

What is the IUPAC name of 4-[1-benzyl-3-(carboxymethyl)-2-methylindol-5-yl]oxybutanoic acid?
The IUPAC name of 4-[1-benzyl-3-(carboxymethyl)-2-methylindol-5-yl]oxybutanoic acid (CID 10809862) is 4-[1-benzyl-3-(carboxymethyl)-2-methylindol-5-yl]oxybutanoic acid.
What is the SMILES notation for 4-[1-benzyl-3-(carboxymethyl)-2-methylindol-5-yl]oxybutanoic acid?
The canonical SMILES for 4-[1-benzyl-3-(carboxymethyl)-2-methylindol-5-yl]oxybutanoic acid is Cc1c(CC(=O)O)c2cc(OCCCC(=O)O)ccc2n1Cc1ccccc1.
What is the InChIKey of 4-[1-benzyl-3-(carboxymethyl)-2-methylindol-5-yl]oxybutanoic acid?
The InChIKey is OPTKWFXPTZYQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-15-18(13-22(26)27)19-12-17(28-11-5-8-21(24)25)9-10-20(19)23(15)14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 4-[1-benzyl-3-(carboxymethyl)-2-methylindol-5-yl]oxybutanoic acid?
4-[1-benzyl-3-(carboxymethyl)-2-methylindol-5-yl]oxybutanoic acid has a molecular weight of 381.43 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-benzyl-3-(carboxymethyl)-2-methylindol-5-yl]oxybutanoic acid is sourced from PubChem (CID 10809862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).