1-[3-(4-chloro-3-methylphenoxy)propyl]indole-2-carboxylic acid

C19H18ClNO3 — CID 71546153

IUPAC1-[3-(4-chloro-3-methylphenoxy)propyl]indole-2-carboxylic acid
SMILESCc1cc(OCCCn2c(C(=O)O)cc3ccccc32)ccc1Cl
InChIInChI=1S/C19H18ClNO3/c1-13-11-15(7-8-16(13)20)24-10-4-9-21-17-6-3-2-5-14(17)12-18(21)19(22)23/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,22,23)
InChIKeyLVYBYDSXCXPMJF-UHFFFAOYSA-N
MW343.81 g/mol
LogP4.77
Rot. Bonds6

About 1-[3-(4-chloro-3-methylphenoxy)propyl]indole-2-carboxylic acid

1-[3-(4-chloro-3-methylphenoxy)propyl]indole-2-carboxylic acid (PubChem CID 71546153) has the molecular formula C19H18ClNO3 and a molecular weight of 343.81 g/mol. Its IUPAC name is 1-[3-(4-chloro-3-methylphenoxy)propyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-chloro-3-methylphenoxy)propyl]indole-2-carboxylic acid
PubChem CID71546153
Molecular FormulaC19H18ClNO3
Molecular Weight343.81 g/mol
Exact Mass343.10
IUPAC Name1-[3-(4-chloro-3-methylphenoxy)propyl]indole-2-carboxylic acid
SMILESCc1cc(OCCCn2c(C(=O)O)cc3ccccc32)ccc1Cl
InChIInChI=1S/C19H18ClNO3/c1-13-11-15(7-8-16(13)20)24-10-4-9-21-17-6-3-2-5-14(17)12-18(21)19(22)23/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,22,23)
InChIKeyLVYBYDSXCXPMJF-UHFFFAOYSA-N
XLogP4.77
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Indomethacin
CID 3715
Clometacin
CID 33176
5-(phenylmethoxy)-1H-indole-2-carboxylic acid
CID 81146
5-Methoxy-1-methyl-1H-indole-2-carboxylic acid
CID 647460
1-(4-Chlorobenzyl)-5-methoxy-2-methylindole-3-acetic acid
CID 4059895
Indomethacin analog 1
CID 11394647
1-(5-Carboxypentyl)-5-((2,6-Dichlorobenzyl)Oxy)-1 H-Indole-2-Carboxylic Acid
CID 11113761
6-Chloro-3-[3-(4-Chloro-3,5-Dimethylphenoxy)propyl]-1h-Indole-2-Carboxylic Acid
CID 70680244
[4-[2-[7-(2-Methoxycarbonyl-5-phenylmethoxyindol-1-yl)heptoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide
CID 9831523
(2-Acetyl-1-methylindol-3-yl) 3-chlorobenzoate
CID 2174517
1-Methyl-5-phenoxyindole-2-carboxylic acid
CID 4983876
1-Methyl-5-(3-methylphenoxy)indole-2-carboxylic acid
CID 5019869

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-3-methylphenoxy)propyl]indole-2-carboxylic acid?
The IUPAC name of 1-[3-(4-chloro-3-methylphenoxy)propyl]indole-2-carboxylic acid (CID 71546153) is 1-[3-(4-chloro-3-methylphenoxy)propyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-[3-(4-chloro-3-methylphenoxy)propyl]indole-2-carboxylic acid?
The canonical SMILES for 1-[3-(4-chloro-3-methylphenoxy)propyl]indole-2-carboxylic acid is Cc1cc(OCCCn2c(C(=O)O)cc3ccccc32)ccc1Cl.
What is the InChIKey of 1-[3-(4-chloro-3-methylphenoxy)propyl]indole-2-carboxylic acid?
The InChIKey is LVYBYDSXCXPMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO3/c1-13-11-15(7-8-16(13)20)24-10-4-9-21-17-6-3-2-5-14(17)12-18(21)19(22)23/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,22,23).
What are the key properties of 1-[3-(4-chloro-3-methylphenoxy)propyl]indole-2-carboxylic acid?
1-[3-(4-chloro-3-methylphenoxy)propyl]indole-2-carboxylic acid has a molecular weight of 343.81 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-3-methylphenoxy)propyl]indole-2-carboxylic acid is sourced from PubChem (CID 71546153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).