3-[[2-(4-chlorophenyl)ethylamino]methyl]-6-methoxy-1H-indole-2-carboxylic acid

C19H19ClN2O3 — CID 53208728

IUPAC3-[[2-(4-chlorophenyl)ethylamino]methyl]-6-methoxy-1H-indole-2-carboxylic acid
SMILESCOc1ccc2c(CNCCc3ccc(Cl)cc3)c(C(=O)O)[nH]c2c1
InChIInChI=1S/C19H19ClN2O3/c1-25-14-6-7-15-16(18(19(23)24)22-17(15)10-14)11-21-9-8-12-2-4-13(20)5-3-12/h2-7,10,21-22H,8-9,11H2,1H3,(H,23,24)
InChIKeyKPUJYGXMXZEKEX-UHFFFAOYSA-N
MW358.83 g/mol
LogP3.86
Rot. Bonds7

About 3-[[2-(4-chlorophenyl)ethylamino]methyl]-6-methoxy-1H-indole-2-carboxylic acid

3-[[2-(4-chlorophenyl)ethylamino]methyl]-6-methoxy-1H-indole-2-carboxylic acid (PubChem CID 53208728) has the molecular formula C19H19ClN2O3 and a molecular weight of 358.83 g/mol. Its IUPAC name is 3-[[2-(4-chlorophenyl)ethylamino]methyl]-6-methoxy-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(4-chlorophenyl)ethylamino]methyl]-6-methoxy-1H-indole-2-carboxylic acid
PubChem CID53208728
Molecular FormulaC19H19ClN2O3
Molecular Weight358.83 g/mol
Exact Mass358.11
IUPAC Name3-[[2-(4-chlorophenyl)ethylamino]methyl]-6-methoxy-1H-indole-2-carboxylic acid
SMILESCOc1ccc2c(CNCCc3ccc(Cl)cc3)c(C(=O)O)[nH]c2c1
InChIInChI=1S/C19H19ClN2O3/c1-25-14-6-7-15-16(18(19(23)24)22-17(15)10-14)11-21-9-8-12-2-4-13(20)5-3-12/h2-7,10,21-22H,8-9,11H2,1H3,(H,23,24)
InChIKeyKPUJYGXMXZEKEX-UHFFFAOYSA-N
XLogP3.86
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[(4-ethoxyphenyl)methylamino]methyl]-6-methoxy-1H-indole-2-carboxylic acid
CID 53208750
N-[(4-chlorophenyl)methyl]-2-(6-methoxy-1H-indol-3-yl)ethanamine;oxalic acid
CID 17053017
6-chloro-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-1H-indole-2-carboxamide
CID 113205294
3-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(4-methoxyphenyl)methyl]-6-methylindole-2-carboxylic acid
CID 53209181
3-[[(4-chlorophenyl)methylamino]methyl]-1H-indole-2-carboxylic acid
CID 53207385
ethyl 6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-indole-2-carboxylate
CID 102170434
N-[(4-chlorophenyl)methyl]-2-(6-methoxy-1H-indol-3-yl)ethanamine
CID 17053018
1-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)ethylamino]ethanone
CID 82104490
1-[(4-fluorophenyl)methyl]-6-methoxy-3-[(2-phenylethylamino)methyl]indole-2-carboxylic acid
CID 53208619
6-methoxy-N-[(4-methoxyphenyl)methyl]-3-methyl-1H-indole-2-carboxamide
CID 113205411
3-[[2-(4-ethoxyphenyl)ethylamino]methyl]-6-methoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 53208564
2-(4-chlorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine;hydrochloride
CID 17208566

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chlorophenyl)ethylamino]methyl]-6-methoxy-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[[2-(4-chlorophenyl)ethylamino]methyl]-6-methoxy-1H-indole-2-carboxylic acid (CID 53208728) is 3-[[2-(4-chlorophenyl)ethylamino]methyl]-6-methoxy-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[[2-(4-chlorophenyl)ethylamino]methyl]-6-methoxy-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[[2-(4-chlorophenyl)ethylamino]methyl]-6-methoxy-1H-indole-2-carboxylic acid is COc1ccc2c(CNCCc3ccc(Cl)cc3)c(C(=O)O)[nH]c2c1.
What is the InChIKey of 3-[[2-(4-chlorophenyl)ethylamino]methyl]-6-methoxy-1H-indole-2-carboxylic acid?
The InChIKey is KPUJYGXMXZEKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3/c1-25-14-6-7-15-16(18(19(23)24)22-17(15)10-14)11-21-9-8-12-2-4-13(20)5-3-12/h2-7,10,21-22H,8-9,11H2,1H3,(H,23,24).
What are the key properties of 3-[[2-(4-chlorophenyl)ethylamino]methyl]-6-methoxy-1H-indole-2-carboxylic acid?
3-[[2-(4-chlorophenyl)ethylamino]methyl]-6-methoxy-1H-indole-2-carboxylic acid has a molecular weight of 358.83 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chlorophenyl)ethylamino]methyl]-6-methoxy-1H-indole-2-carboxylic acid is sourced from PubChem (CID 53208728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).