3-[5-[[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]methyl]furan-2-yl]benzoic acid;hydrochloride

C23H21ClN2O5 — CID 17212879

IUPAC3-[5-[[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]methyl]furan-2-yl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1cccc(-c2ccc(CNC(Cc3c[nH]c4ccccc34)C(=O)O)o2)c1
InChIInChI=1S/C23H20N2O5.ClH/c26-22(27)15-5-3-4-14(10-15)21-9-8-17(30-21)13-25-20(23(28)29)11-16-12-24-19-7-2-1-6-18(16)19;/h1-10,12,20,24-25H,11,13H2,(H,26,27)(H,28,29);1H
InChIKeyGLKBCIWBSVGMNT-UHFFFAOYSA-N
MW440.88 g/mol
LogP4.33
Rot. Bonds8

About 3-[5-[[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]methyl]furan-2-yl]benzoic acid;hydrochloride

3-[5-[[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]methyl]furan-2-yl]benzoic acid;hydrochloride (PubChem CID 17212879) has the molecular formula C23H21ClN2O5 and a molecular weight of 440.88 g/mol. Its IUPAC name is 3-[5-[[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]methyl]furan-2-yl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[5-[[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]methyl]furan-2-yl]benzoic acid;hydrochloride
PubChem CID17212879
Molecular FormulaC23H21ClN2O5
Molecular Weight440.88 g/mol
Exact Mass440.11
IUPAC Name3-[5-[[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]methyl]furan-2-yl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1cccc(-c2ccc(CNC(Cc3c[nH]c4ccccc34)C(=O)O)o2)c1
InChIInChI=1S/C23H20N2O5.ClH/c26-22(27)15-5-3-4-14(10-15)21-9-8-17(30-21)13-25-20(23(28)29)11-16-12-24-19-7-2-1-6-18(16)19;/h1-10,12,20,24-25H,11,13H2,(H,26,27)(H,28,29);1H
InChIKeyGLKBCIWBSVGMNT-UHFFFAOYSA-N
XLogP4.33
TPSA115.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.88
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-[5-[[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]methyl]furan-2-yl]benzoic acid;hydrochloride with MolForge

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Related Compounds

(2S)-2-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987888
(2R)-2-[[5-(2-chlorophenyl)furan-2-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987962
(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid
CID 11483261
(2R)-3-(1H-indol-3-yl)-2-(4,5,6,7-tetrahydro-1-benzofuran-2-ylmethylamino)propanoic acid
CID 167898826
4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]benzoic acid;hydrochloride
CID 17056105
(2R)-2-[(4-bromothiophen-2-yl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51997517
(2R)-2-[(4-fluorophenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987410
(2S)-3-(1H-indol-3-yl)-2-(2-oxopropylamino)propanoic acid
CID 175532866
2-(2-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
CID 75310465
(2S)-3-(1H-indol-3-yl)-2-(oxiran-2-ylmethylamino)propanoic acid
CID 153333033
3-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 68812625
(2S)-3-(1H-indol-3-yl)-2-[(1-methylindol-3-yl)methylamino]propanoic acid
CID 124815638

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]methyl]furan-2-yl]benzoic acid;hydrochloride?
The IUPAC name of 3-[5-[[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]methyl]furan-2-yl]benzoic acid;hydrochloride (CID 17212879) is 3-[5-[[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]methyl]furan-2-yl]benzoic acid;hydrochloride.
What is the SMILES notation for 3-[5-[[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]methyl]furan-2-yl]benzoic acid;hydrochloride?
The canonical SMILES for 3-[5-[[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]methyl]furan-2-yl]benzoic acid;hydrochloride is Cl.O=C(O)c1cccc(-c2ccc(CNC(Cc3c[nH]c4ccccc34)C(=O)O)o2)c1.
What is the InChIKey of 3-[5-[[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]methyl]furan-2-yl]benzoic acid;hydrochloride?
The InChIKey is GLKBCIWBSVGMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5.ClH/c26-22(27)15-5-3-4-14(10-15)21-9-8-17(30-21)13-25-20(23(28)29)11-16-12-24-19-7-2-1-6-18(16)19;/h1-10,12,20,24-25H,11,13H2,(H,26,27)(H,28,29);1H.
What are the key properties of 3-[5-[[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]methyl]furan-2-yl]benzoic acid;hydrochloride?
3-[5-[[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]methyl]furan-2-yl]benzoic acid;hydrochloride has a molecular weight of 440.88 g/mol, XLogP of 4.33, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]methyl]furan-2-yl]benzoic acid;hydrochloride is sourced from PubChem (CID 17212879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).