4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]phenol

C21H20N2O2 — CID 155531065

IUPAC4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]phenol
SMILESOc1ccc(-c2ccc(CNCCc3c[nH]c4ccccc34)o2)cc1
InChIInChI=1S/C21H20N2O2/c24-17-7-5-15(6-8-17)21-10-9-18(25-21)14-22-12-11-16-13-23-20-4-2-1-3-19(16)20/h1-10,13,22-24H,11-12,14H2
InChIKeyJNJMDCMRJOXGIQ-UHFFFAOYSA-N
MW332.40 g/mol
LogP4.47
Rot. Bonds6

About 4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]phenol

4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]phenol (PubChem CID 155531065) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]phenol.

Molecular Properties

Compound Name4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]phenol
PubChem CID155531065
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]phenol
SMILESOc1ccc(-c2ccc(CNCCc3c[nH]c4ccccc34)o2)cc1
InChIInChI=1S/C21H20N2O2/c24-17-7-5-15(6-8-17)21-10-9-18(25-21)14-22-12-11-16-13-23-20-4-2-1-3-19(16)20/h1-10,13,22-24H,11-12,14H2
InChIKeyJNJMDCMRJOXGIQ-UHFFFAOYSA-N
XLogP4.47
TPSA61.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]phenol?
The IUPAC name of 4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]phenol (CID 155531065) is 4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]phenol.
What is the SMILES notation for 4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]phenol?
The canonical SMILES for 4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]phenol is Oc1ccc(-c2ccc(CNCCc3c[nH]c4ccccc34)o2)cc1.
What is the InChIKey of 4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]phenol?
The InChIKey is JNJMDCMRJOXGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2/c24-17-7-5-15(6-8-17)21-10-9-18(25-21)14-22-12-11-16-13-23-20-4-2-1-3-19(16)20/h1-10,13,22-24H,11-12,14H2.
What are the key properties of 4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]phenol?
4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]phenol has a molecular weight of 332.40 g/mol, XLogP of 4.47, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]phenol is sourced from PubChem (CID 155531065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).