2-butyl-5-methoxy-3-[2-(oxan-2-yloxy)ethyl]-1H-indole

C20H29NO3 — CID 15366222

IUPAC2-butyl-5-methoxy-3-[2-(oxan-2-yloxy)ethyl]-1H-indole
SMILESCCCCc1[nH]c2ccc(OC)cc2c1CCOC1CCCCO1
InChIInChI=1S/C20H29NO3/c1-3-4-7-18-16(11-13-24-20-8-5-6-12-23-20)17-14-15(22-2)9-10-19(17)21-18/h9-10,14,20-21H,3-8,11-13H2,1-2H3
InChIKeyMHHKVTNALAWMNS-UHFFFAOYSA-N
MW331.46 g/mol
LogP4.60
Rot. Bonds8

About 2-butyl-5-methoxy-3-[2-(oxan-2-yloxy)ethyl]-1H-indole

2-butyl-5-methoxy-3-[2-(oxan-2-yloxy)ethyl]-1H-indole (PubChem CID 15366222) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-butyl-5-methoxy-3-[2-(oxan-2-yloxy)ethyl]-1H-indole.

Molecular Properties

Compound Name2-butyl-5-methoxy-3-[2-(oxan-2-yloxy)ethyl]-1H-indole
PubChem CID15366222
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name2-butyl-5-methoxy-3-[2-(oxan-2-yloxy)ethyl]-1H-indole
SMILESCCCCc1[nH]c2ccc(OC)cc2c1CCOC1CCCCO1
InChIInChI=1S/C20H29NO3/c1-3-4-7-18-16(11-13-24-20-8-5-6-12-23-20)17-14-15(22-2)9-10-19(17)21-18/h9-10,14,20-21H,3-8,11-13H2,1-2H3
InChIKeyMHHKVTNALAWMNS-UHFFFAOYSA-N
XLogP4.60
TPSA43.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-methoxy-3-[2-(oxan-2-yloxy)ethyl]-1H-indole?
The IUPAC name of 2-butyl-5-methoxy-3-[2-(oxan-2-yloxy)ethyl]-1H-indole (CID 15366222) is 2-butyl-5-methoxy-3-[2-(oxan-2-yloxy)ethyl]-1H-indole.
What is the SMILES notation for 2-butyl-5-methoxy-3-[2-(oxan-2-yloxy)ethyl]-1H-indole?
The canonical SMILES for 2-butyl-5-methoxy-3-[2-(oxan-2-yloxy)ethyl]-1H-indole is CCCCc1[nH]c2ccc(OC)cc2c1CCOC1CCCCO1.
What is the InChIKey of 2-butyl-5-methoxy-3-[2-(oxan-2-yloxy)ethyl]-1H-indole?
The InChIKey is MHHKVTNALAWMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3/c1-3-4-7-18-16(11-13-24-20-8-5-6-12-23-20)17-14-15(22-2)9-10-19(17)21-18/h9-10,14,20-21H,3-8,11-13H2,1-2H3.
What are the key properties of 2-butyl-5-methoxy-3-[2-(oxan-2-yloxy)ethyl]-1H-indole?
2-butyl-5-methoxy-3-[2-(oxan-2-yloxy)ethyl]-1H-indole has a molecular weight of 331.46 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-methoxy-3-[2-(oxan-2-yloxy)ethyl]-1H-indole is sourced from PubChem (CID 15366222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).