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

C23H22N2O3 — CID 155553005

IUPAC[4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2ccc(CNCCc3c[nH]c4ccccc34)o2)cc1
InChIInChI=1S/C23H22N2O3/c1-16(26)27-19-8-6-17(7-9-19)23-11-10-20(28-23)15-24-13-12-18-14-25-22-5-3-2-4-21(18)22/h2-11,14,24-25H,12-13,15H2,1H3
InChIKeyDENJRYMBKIFOOL-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.69
Rot. Bonds7

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

[4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]phenyl] acetate (PubChem CID 155553005) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is [4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]phenyl] acetate
PubChem CID155553005
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Name[4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2ccc(CNCCc3c[nH]c4ccccc34)o2)cc1
InChIInChI=1S/C23H22N2O3/c1-16(26)27-19-8-6-17(7-9-19)23-11-10-20(28-23)15-24-13-12-18-14-25-22-5-3-2-4-21(18)22/h2-11,14,24-25H,12-13,15H2,1H3
InChIKeyDENJRYMBKIFOOL-UHFFFAOYSA-N
XLogP4.69
TPSA67.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]benzoic acid;hydrochloride
CID 17056105
dimethyl 5-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate;hydrochloride
CID 17333476
1-[2-(1H-indol-3-yl)ethylamino]propan-2-one
CID 91330877
2-(1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine;oxalic acid
CID 17053042
[2-(1H-indol-3-yl)ethylamino] acetate
CID 19864349
N-benzyl-2-(1H-indol-3-yl)ethanamine;oxalic acid
CID 17367556
3-(1H-indol-3-yl)-N-[(5-methylfuran-2-yl)methyl]propanamide
CID 62524941
2-(1H-indol-3-yl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine
CID 17054413
2-(1H-indol-3-yl)-N-[(3-methoxyphenyl)methyl]ethanamine;oxalic acid
CID 126477720
2-(4-methoxy-1H-indol-3-yl)-N-[[5-(3-methoxyphenyl)furan-2-yl]methyl]ethanamine
CID 155568249
2-(1H-indol-3-yl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride
CID 17054412
2-(1H-indol-3-yl)-N-(1H-pyrrol-3-ylmethyl)ethanamine
CID 66407834

Frequently Asked Questions

What is the IUPAC name of [4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]phenyl] acetate?
The IUPAC name of [4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]phenyl] acetate (CID 155553005) is [4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]phenyl] acetate?
The canonical SMILES for [4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]phenyl] acetate is CC(=O)Oc1ccc(-c2ccc(CNCCc3c[nH]c4ccccc34)o2)cc1.
What is the InChIKey of [4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]phenyl] acetate?
The InChIKey is DENJRYMBKIFOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3/c1-16(26)27-19-8-6-17(7-9-19)23-11-10-20(28-23)15-24-13-12-18-14-25-22-5-3-2-4-21(18)22/h2-11,14,24-25H,12-13,15H2,1H3.
What are the key properties of [4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]phenyl] acetate?
[4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]phenyl] acetate has a molecular weight of 374.44 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]phenyl] acetate is sourced from PubChem (CID 155553005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).