1-[2-(3,4-dimethoxy-5-methylphenoxy)ethyl]-3-propylindole

C22H27NO3 — CID 122425292

IUPAC1-[2-(3,4-dimethoxy-5-methylphenoxy)ethyl]-3-propylindole
SMILESCCCc1cn(CCOc2cc(C)c(OC)c(OC)c2)c2ccccc12
InChIInChI=1S/C22H27NO3/c1-5-8-17-15-23(20-10-7-6-9-19(17)20)11-12-26-18-13-16(2)22(25-4)21(14-18)24-3/h6-7,9-10,13-15H,5,8,11-12H2,1-4H3
InChIKeyNYMUHGZZQKOYMT-UHFFFAOYSA-N
MW353.46 g/mol
LogP5.00
Rot. Bonds8

About 1-[2-(3,4-dimethoxy-5-methylphenoxy)ethyl]-3-propylindole

1-[2-(3,4-dimethoxy-5-methylphenoxy)ethyl]-3-propylindole (PubChem CID 122425292) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxy-5-methylphenoxy)ethyl]-3-propylindole.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxy-5-methylphenoxy)ethyl]-3-propylindole
PubChem CID122425292
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name1-[2-(3,4-dimethoxy-5-methylphenoxy)ethyl]-3-propylindole
SMILESCCCc1cn(CCOc2cc(C)c(OC)c(OC)c2)c2ccccc12
InChIInChI=1S/C22H27NO3/c1-5-8-17-15-23(20-10-7-6-9-19(17)20)11-12-26-18-13-16(2)22(25-4)21(14-18)24-3/h6-7,9-10,13-15H,5,8,11-12H2,1-4H3
InChIKeyNYMUHGZZQKOYMT-UHFFFAOYSA-N
XLogP5.00
TPSA32.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxy-5-methylphenoxy)ethyl]-3-propylindole?
The IUPAC name of 1-[2-(3,4-dimethoxy-5-methylphenoxy)ethyl]-3-propylindole (CID 122425292) is 1-[2-(3,4-dimethoxy-5-methylphenoxy)ethyl]-3-propylindole.
What is the SMILES notation for 1-[2-(3,4-dimethoxy-5-methylphenoxy)ethyl]-3-propylindole?
The canonical SMILES for 1-[2-(3,4-dimethoxy-5-methylphenoxy)ethyl]-3-propylindole is CCCc1cn(CCOc2cc(C)c(OC)c(OC)c2)c2ccccc12.
What is the InChIKey of 1-[2-(3,4-dimethoxy-5-methylphenoxy)ethyl]-3-propylindole?
The InChIKey is NYMUHGZZQKOYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-5-8-17-15-23(20-10-7-6-9-19(17)20)11-12-26-18-13-16(2)22(25-4)21(14-18)24-3/h6-7,9-10,13-15H,5,8,11-12H2,1-4H3.
What are the key properties of 1-[2-(3,4-dimethoxy-5-methylphenoxy)ethyl]-3-propylindole?
1-[2-(3,4-dimethoxy-5-methylphenoxy)ethyl]-3-propylindole has a molecular weight of 353.46 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxy-5-methylphenoxy)ethyl]-3-propylindole is sourced from PubChem (CID 122425292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).