1-methyl-7-(2-phenylethylamino)indole-2-carboxylic acid

C18H18N2O2 — CID 174277455

IUPAC1-methyl-7-(2-phenylethylamino)indole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cccc(NCCc3ccccc3)c21
InChIInChI=1S/C18H18N2O2/c1-20-16(18(21)22)12-14-8-5-9-15(17(14)20)19-11-10-13-6-3-2-4-7-13/h2-9,12,19H,10-11H2,1H3,(H,21,22)
InChIKeyNYXSDHZUUPIDMX-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.53
Rot. Bonds5

About 1-methyl-7-(2-phenylethylamino)indole-2-carboxylic acid

1-methyl-7-(2-phenylethylamino)indole-2-carboxylic acid (PubChem CID 174277455) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-methyl-7-(2-phenylethylamino)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-7-(2-phenylethylamino)indole-2-carboxylic acid
PubChem CID174277455
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name1-methyl-7-(2-phenylethylamino)indole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cccc(NCCc3ccccc3)c21
InChIInChI=1S/C18H18N2O2/c1-20-16(18(21)22)12-14-8-5-9-15(17(14)20)19-11-10-13-6-3-2-4-7-13/h2-9,12,19H,10-11H2,1H3,(H,21,22)
InChIKeyNYXSDHZUUPIDMX-UHFFFAOYSA-N
XLogP3.53
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-methyl-7-(2-phenylethylamino)indole-2-carboxylate;N-(N'-methylcarbamimidoyl)-7-(2-phenylethylamino)-1H-indole-2-carboxamide
CID 158118455
7-ethyl-1-methylindole-2-carboxylic acid
CID 131582394
1-methyl-7-phenylindole-2-carboxylic acid
CID 171663138
2,6-dimethyl-4-(2-phenylethylamino)pyridine-3-carboxylic acid
CID 81051961
N-[2-methyl-3-(2-phenylethylamino)phenyl]benzamide
CID 112839420
1,7-dimethyl-5-phenylmethoxyindole-2-carboxylic acid
CID 145364314
3-(2-phenylethylamino)benzoic acid
CID 43139401
2-methylsulfonyl-N-(2-phenylethyl)aniline
CID 43388007
N-[2-methyl-5-(2-phenylethylamino)phenyl]acetamide
CID 43735891
1-[[3-(methylsulfonylmethylamino)phenyl]methyl]indole-2-carboxylic acid
CID 67666639
4-[2-[3-(2-methylpropyl)phenyl]ethyl]-2-(2-phenylethylamino)benzoic acid
CID 143291696
2-[[6-[2-(3-chlorophenyl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194883

Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-(2-phenylethylamino)indole-2-carboxylic acid?
The IUPAC name of 1-methyl-7-(2-phenylethylamino)indole-2-carboxylic acid (CID 174277455) is 1-methyl-7-(2-phenylethylamino)indole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-7-(2-phenylethylamino)indole-2-carboxylic acid?
The canonical SMILES for 1-methyl-7-(2-phenylethylamino)indole-2-carboxylic acid is Cn1c(C(=O)O)cc2cccc(NCCc3ccccc3)c21.
What is the InChIKey of 1-methyl-7-(2-phenylethylamino)indole-2-carboxylic acid?
The InChIKey is NYXSDHZUUPIDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-20-16(18(21)22)12-14-8-5-9-15(17(14)20)19-11-10-13-6-3-2-4-7-13/h2-9,12,19H,10-11H2,1H3,(H,21,22).
What are the key properties of 1-methyl-7-(2-phenylethylamino)indole-2-carboxylic acid?
1-methyl-7-(2-phenylethylamino)indole-2-carboxylic acid has a molecular weight of 294.35 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-(2-phenylethylamino)indole-2-carboxylic acid is sourced from PubChem (CID 174277455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).