1-[4-(4-chlorophenoxy)butyl]-5-methoxyindole

C19H20ClNO2 — CID 110831449

IUPAC1-[4-(4-chlorophenoxy)butyl]-5-methoxyindole
SMILESCOc1ccc2c(ccn2CCCCOc2ccc(Cl)cc2)c1
InChIInChI=1S/C19H20ClNO2/c1-22-18-8-9-19-15(14-18)10-12-21(19)11-2-3-13-23-17-6-4-16(20)5-7-17/h4-10,12,14H,2-3,11,13H2,1H3
InChIKeyNZKBRIGBYKUEPU-UHFFFAOYSA-N
MW329.83 g/mol
LogP5.16
Rot. Bonds7

About 1-[4-(4-chlorophenoxy)butyl]-5-methoxyindole

1-[4-(4-chlorophenoxy)butyl]-5-methoxyindole (PubChem CID 110831449) has the molecular formula C19H20ClNO2 and a molecular weight of 329.83 g/mol. Its IUPAC name is 1-[4-(4-chlorophenoxy)butyl]-5-methoxyindole.

Molecular Properties

Compound Name1-[4-(4-chlorophenoxy)butyl]-5-methoxyindole
PubChem CID110831449
Molecular FormulaC19H20ClNO2
Molecular Weight329.83 g/mol
Exact Mass329.12
IUPAC Name1-[4-(4-chlorophenoxy)butyl]-5-methoxyindole
SMILESCOc1ccc2c(ccn2CCCCOc2ccc(Cl)cc2)c1
InChIInChI=1S/C19H20ClNO2/c1-22-18-8-9-19-15(14-18)10-12-21(19)11-2-3-13-23-17-6-4-16(20)5-7-17/h4-10,12,14H,2-3,11,13H2,1H3
InChIKeyNZKBRIGBYKUEPU-UHFFFAOYSA-N
XLogP5.16
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.83
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-chlorophenoxy)propyl]-5-ethoxyindole
CID 110830948
5-methoxy-1-(3-phenoxypropyl)indole
CID 110831444
5-methoxy-1-[3-(2-methoxyethoxy)propyl]indole
CID 103413319
1-(5-iodopentyl)-5-methoxyindole
CID 141021512
6-(5-methoxyindol-1-yl)hexan-1-ol
CID 107707082
1-(3-ethylsulfonylpropyl)-5-methoxyindole
CID 116619453
4-(5-chloroindol-1-yl)-N-(2-methoxyethyl)butan-1-amine
CID 63879552
1-[2-(3-bromophenoxy)ethyl]-5-methoxyindole
CID 116619353
4-[3-(5-ethoxyindol-1-yl)propoxy]benzoic acid
CID 110830964
5-methoxy-1-(2-methylsulfanylethyl)indole
CID 116619344
2-(5-propoxyindol-1-yl)ethanamine
CID 80643088
3-(5-methoxyindol-1-yl)propanamide
CID 116619447

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenoxy)butyl]-5-methoxyindole?
The IUPAC name of 1-[4-(4-chlorophenoxy)butyl]-5-methoxyindole (CID 110831449) is 1-[4-(4-chlorophenoxy)butyl]-5-methoxyindole.
What is the SMILES notation for 1-[4-(4-chlorophenoxy)butyl]-5-methoxyindole?
The canonical SMILES for 1-[4-(4-chlorophenoxy)butyl]-5-methoxyindole is COc1ccc2c(ccn2CCCCOc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[4-(4-chlorophenoxy)butyl]-5-methoxyindole?
The InChIKey is NZKBRIGBYKUEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO2/c1-22-18-8-9-19-15(14-18)10-12-21(19)11-2-3-13-23-17-6-4-16(20)5-7-17/h4-10,12,14H,2-3,11,13H2,1H3.
What are the key properties of 1-[4-(4-chlorophenoxy)butyl]-5-methoxyindole?
1-[4-(4-chlorophenoxy)butyl]-5-methoxyindole has a molecular weight of 329.83 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenoxy)butyl]-5-methoxyindole is sourced from PubChem (CID 110831449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).