4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]benzoic acid;hydrochloride

C22H21ClN2O3 — CID 17056105

IUPAC4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(-c2ccc(CNCCc3c[nH]c4ccccc34)o2)cc1
InChIInChI=1S/C22H20N2O3.ClH/c25-22(26)16-7-5-15(6-8-16)21-10-9-18(27-21)14-23-12-11-17-13-24-20-4-2-1-3-19(17)20;/h1-10,13,23-24H,11-12,14H2,(H,25,26);1H
InChIKeyLBHKNCMEIDITKV-UHFFFAOYSA-N
MW396.87 g/mol
LogP4.88
Rot. Bonds7

About 4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]benzoic acid;hydrochloride

4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]benzoic acid;hydrochloride (PubChem CID 17056105) has the molecular formula C22H21ClN2O3 and a molecular weight of 396.87 g/mol. Its IUPAC name is 4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]benzoic acid;hydrochloride
PubChem CID17056105
Molecular FormulaC22H21ClN2O3
Molecular Weight396.87 g/mol
Exact Mass396.12
IUPAC Name4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(-c2ccc(CNCCc3c[nH]c4ccccc34)o2)cc1
InChIInChI=1S/C22H20N2O3.ClH/c25-22(26)16-7-5-15(6-8-16)21-10-9-18(27-21)14-23-12-11-17-13-24-20-4-2-1-3-19(17)20;/h1-10,13,23-24H,11-12,14H2,(H,25,26);1H
InChIKeyLBHKNCMEIDITKV-UHFFFAOYSA-N
XLogP4.88
TPSA78.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 54.88
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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Related Compounds

[4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]phenyl] acetate
CID 155553005
dimethyl 5-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate;hydrochloride
CID 17333476
3-[5-[[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]methyl]furan-2-yl]benzoic acid;hydrochloride
CID 17212879
N-benzyl-2-(1H-indol-3-yl)ethanamine;oxalic acid
CID 17367556
4-[5-[(furan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid;hydrochloride
CID 17056129
5-[4-[[2-(1H-indol-3-yl)ethylamino]methyl]phenyl]thiophene-2-carboxylic acid
CID 69094666
4-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]benzoic acid
CID 71900120
1-N,4-N-bis[2-(1H-indol-3-yl)ethyl]benzene-1,4-dicarboxamide
CID 42988811
4-[5-(methylaminomethyl)furan-2-yl]benzoic acid
CID 17056061
1-[2-(1H-indol-3-yl)ethylamino]propan-2-one
CID 91330877
2-(1H-indol-3-yl)-N-(thiophen-2-ylmethyl)ethanamine;hydrochloride
CID 6473561
N-(1H-indol-3-ylmethyl)-2-phenylethanamine;hydrochloride
CID 46736403

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]benzoic acid;hydrochloride?
The IUPAC name of 4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]benzoic acid;hydrochloride (CID 17056105) is 4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]benzoic acid;hydrochloride is Cl.O=C(O)c1ccc(-c2ccc(CNCCc3c[nH]c4ccccc34)o2)cc1.
What is the InChIKey of 4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]benzoic acid;hydrochloride?
The InChIKey is LBHKNCMEIDITKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3.ClH/c25-22(26)16-7-5-15(6-8-16)21-10-9-18(27-21)14-23-12-11-17-13-24-20-4-2-1-3-19(17)20;/h1-10,13,23-24H,11-12,14H2,(H,25,26);1H.
What are the key properties of 4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]benzoic acid;hydrochloride?
4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]benzoic acid;hydrochloride has a molecular weight of 396.87 g/mol, XLogP of 4.88, 7 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]benzoic acid;hydrochloride is sourced from PubChem (CID 17056105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).