5-[4-[[2-(1H-indol-3-yl)ethylamino]methyl]phenyl]thiophene-2-carboxylic acid

C22H20N2O2S — CID 69094666

IUPAC5-[4-[[2-(1H-indol-3-yl)ethylamino]methyl]phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccc(CNCCc3c[nH]c4ccccc34)cc2)s1
InChIInChI=1S/C22H20N2O2S/c25-22(26)21-10-9-20(27-21)16-7-5-15(6-8-16)13-23-12-11-17-14-24-19-4-2-1-3-18(17)19/h1-10,14,23-24H,11-13H2,(H,25,26)
InChIKeyQZICXRHIYVCVKT-UHFFFAOYSA-N
MW376.48 g/mol
LogP4.93
Rot. Bonds7

About 5-[4-[[2-(1H-indol-3-yl)ethylamino]methyl]phenyl]thiophene-2-carboxylic acid

5-[4-[[2-(1H-indol-3-yl)ethylamino]methyl]phenyl]thiophene-2-carboxylic acid (PubChem CID 69094666) has the molecular formula C22H20N2O2S and a molecular weight of 376.48 g/mol. Its IUPAC name is 5-[4-[[2-(1H-indol-3-yl)ethylamino]methyl]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[[2-(1H-indol-3-yl)ethylamino]methyl]phenyl]thiophene-2-carboxylic acid
PubChem CID69094666
Molecular FormulaC22H20N2O2S
Molecular Weight376.48 g/mol
Exact Mass376.12
IUPAC Name5-[4-[[2-(1H-indol-3-yl)ethylamino]methyl]phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccc(CNCCc3c[nH]c4ccccc34)cc2)s1
InChIInChI=1S/C22H20N2O2S/c25-22(26)21-10-9-20(27-21)16-7-5-15(6-8-16)13-23-12-11-17-14-24-19-4-2-1-3-18(17)19/h1-10,14,23-24H,11-13H2,(H,25,26)
InChIKeyQZICXRHIYVCVKT-UHFFFAOYSA-N
XLogP4.93
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 54.93
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

N-benzyl-2-(1H-indol-3-yl)ethanamine;oxalic acid
CID 17367556
2-(1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine;oxalic acid
CID 17053042
(E)-3-[4-[[2-(1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enal
CID 89259735
3-[(4-fluorophenyl)methylamino]-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 109021183
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-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine;hydrobromide
CID 75531299
3-[[2-(1H-indol-3-yl)ethylamino]methyl]benzenesulfonamide
CID 141103412
2-(1H-indol-3-yl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride
CID 17054412
4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]benzoic acid;hydrochloride
CID 17056105
2-(4-fluorophenyl)-N-(1H-indol-3-ylmethyl)ethanamine;oxalic acid
CID 126477748
2-(1H-indol-3-yl)-N-(1H-pyrrol-3-ylmethyl)ethanamine
CID 66407834

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[2-(1H-indol-3-yl)ethylamino]methyl]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[4-[[2-(1H-indol-3-yl)ethylamino]methyl]phenyl]thiophene-2-carboxylic acid (CID 69094666) is 5-[4-[[2-(1H-indol-3-yl)ethylamino]methyl]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[4-[[2-(1H-indol-3-yl)ethylamino]methyl]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[4-[[2-(1H-indol-3-yl)ethylamino]methyl]phenyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(-c2ccc(CNCCc3c[nH]c4ccccc34)cc2)s1.
What is the InChIKey of 5-[4-[[2-(1H-indol-3-yl)ethylamino]methyl]phenyl]thiophene-2-carboxylic acid?
The InChIKey is QZICXRHIYVCVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2S/c25-22(26)21-10-9-20(27-21)16-7-5-15(6-8-16)13-23-12-11-17-14-24-19-4-2-1-3-18(17)19/h1-10,14,23-24H,11-13H2,(H,25,26).
What are the key properties of 5-[4-[[2-(1H-indol-3-yl)ethylamino]methyl]phenyl]thiophene-2-carboxylic acid?
5-[4-[[2-(1H-indol-3-yl)ethylamino]methyl]phenyl]thiophene-2-carboxylic acid has a molecular weight of 376.48 g/mol, XLogP of 4.93, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[2-(1H-indol-3-yl)ethylamino]methyl]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 69094666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).