1-methyl-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid

C23H21NO3 — CID 25100590

IUPAC1-methyl-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
SMILESCn1c(C(=O)O)c(CCCOc2cccc3ccccc23)c2ccccc21
InChIInChI=1S/C23H21NO3/c1-24-20-13-5-4-11-18(20)19(22(24)23(25)26)12-7-15-27-21-14-6-9-16-8-2-3-10-17(16)21/h2-6,8-11,13-14H,7,12,15H2,1H3,(H,25,26)
InChIKeyWDWZXNZFJUGMSF-UHFFFAOYSA-N
MW359.43 g/mol
LogP5.04
Rot. Bonds6

About 1-methyl-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid

1-methyl-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid (PubChem CID 25100590) has the molecular formula C23H21NO3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-methyl-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
PubChem CID25100590
Molecular FormulaC23H21NO3
Molecular Weight359.43 g/mol
Exact Mass359.15
IUPAC Name1-methyl-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
SMILESCn1c(C(=O)O)c(CCCOc2cccc3ccccc23)c2ccccc21
InChIInChI=1S/C23H21NO3/c1-24-20-13-5-4-11-18(20)19(22(24)23(25)26)12-7-15-27-21-14-6-9-16-8-2-3-10-17(16)21/h2-6,8-11,13-14H,7,12,15H2,1H3,(H,25,26)
InChIKeyWDWZXNZFJUGMSF-UHFFFAOYSA-N
XLogP5.04
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.43
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

5-(phenylmethoxy)-1H-indole-2-carboxylic acid
CID 81146
5-Methoxy-1-methyl-1H-indole-2-carboxylic acid
CID 647460
2-{5-[3-(6-Benzoyl-1-propylnaphthalen-2-yloxy)propoxy]indol-1-yl}ethanoic acid
CID 6102812
1-(5-Carboxypentyl)-5-((2,6-Dichlorobenzyl)Oxy)-1 H-Indole-2-Carboxylic Acid
CID 11113761
(1-Benzyl-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid
CID 1372
1-Benzoyl-5-methoxy-2-methylindole-3-acetic acid
CID 4177957
(3-carbamimidoylphenyl)methyl 5-(benzyloxy)-1-[(3-carbamimidoylphenyl)methyl]-1H-indole-2-carboxylate
CID 11082011
(2-methoxynaphthalen-1-yl)(2-methyl-1-pentyl-1H-indol-3-yl)methanone
CID 11406508
5-(4-Tert-Butylphenyl)-1-[4-(Propan-2-Yloxy)phenyl]-1h-Indole-2-Carboxylic Acid
CID 11510178
3-(3-(Naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid
CID 25100119
7-(2-Methylphenyl)-1-[2-(Morpholin-4-Yl)ethyl]-3-{3-[(Naphthalen-1-Yl)oxy]propyl}-1h-Indole-2-Carboxylic Acid
CID 25144061
7-(2-methylphenyl)-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1~{H}-indole-2-carboxylic acid
CID 68935925

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid?
The IUPAC name of 1-methyl-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid (CID 25100590) is 1-methyl-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid?
The canonical SMILES for 1-methyl-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid is Cn1c(C(=O)O)c(CCCOc2cccc3ccccc23)c2ccccc21.
What is the InChIKey of 1-methyl-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid?
The InChIKey is WDWZXNZFJUGMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3/c1-24-20-13-5-4-11-18(20)19(22(24)23(25)26)12-7-15-27-21-14-6-9-16-8-2-3-10-17(16)21/h2-6,8-11,13-14H,7,12,15H2,1H3,(H,25,26).
What are the key properties of 1-methyl-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid?
1-methyl-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid has a molecular weight of 359.43 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid is sourced from PubChem (CID 25100590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).