1-[1-(2-isocyanophenyl)ethyl]-2-methylindole-3-carboxylic acid

C19H16N2O2 — CID 123229064

IUPAC1-[1-(2-isocyanophenyl)ethyl]-2-methylindole-3-carboxylic acid
SMILES[C-]#[N+]c1ccccc1C(C)n1c(C)c(C(=O)O)c2ccccc21
InChIInChI=1S/C19H16N2O2/c1-12(14-8-4-6-10-16(14)20-3)21-13(2)18(19(22)23)15-9-5-7-11-17(15)21/h4-12H,1-2H3,(H,22,23)
InChIKeyUGFIISURJDZPLF-UHFFFAOYSA-N
MW304.35 g/mol
LogP4.81
Rot. Bonds3

About 1-[1-(2-isocyanophenyl)ethyl]-2-methylindole-3-carboxylic acid

1-[1-(2-isocyanophenyl)ethyl]-2-methylindole-3-carboxylic acid (PubChem CID 123229064) has the molecular formula C19H16N2O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is 1-[1-(2-isocyanophenyl)ethyl]-2-methylindole-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-isocyanophenyl)ethyl]-2-methylindole-3-carboxylic acid
PubChem CID123229064
Molecular FormulaC19H16N2O2
Molecular Weight304.35 g/mol
Exact Mass304.12
IUPAC Name1-[1-(2-isocyanophenyl)ethyl]-2-methylindole-3-carboxylic acid
SMILES[C-]#[N+]c1ccccc1C(C)n1c(C)c(C(=O)O)c2ccccc21
InChIInChI=1S/C19H16N2O2/c1-12(14-8-4-6-10-16(14)20-3)21-13(2)18(19(22)23)15-9-5-7-11-17(15)21/h4-12H,1-2H3,(H,22,23)
InChIKeyUGFIISURJDZPLF-UHFFFAOYSA-N
XLogP4.81
TPSA46.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid
CID 126648800
2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid
CID 139365004
3-(3-benzoyl-2-methylindol-1-yl)butanal
CID 88732770
[1-(1-ethylsulfonylbutan-2-yl)-2-methylindol-3-yl]-phenylmethanone
CID 70526326
methyl 2-methyl-1-[(2R)-1-oxopropan-2-yl]indole-3-carboxylate
CID 142590019
[2-methyl-1-(4-phenylsulfanylbutan-2-yl)indol-3-yl]-phenylmethanone
CID 70525880
2-methyl-1-[1-[5-[(3-methyloxetan-3-yl)amino]-1,3-dioxan-2-yl]ethyl]indole-3-carboxylic acid
CID 166666399
2-(3-bromo-2-methylindol-1-yl)propanoic acid
CID 62828881
[1-(4-ethylsulfinylbutan-2-yl)-2-methylindol-3-yl]-phenylmethanone
CID 70526697
2-methyl-1-[(1R)-1-[5-(phenylmethoxycarbonylamino)-1,3-dioxan-2-yl]ethyl]indole-3-carboxylic acid
CID 155095118
1-(4-methoxyphenyl)-2-methylindole-3-carboxylic acid
CID 172684717
1-(1,2-dimethylindol-3-yl)-3-methyl-2-(methylamino)butan-1-one
CID 82300709

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-isocyanophenyl)ethyl]-2-methylindole-3-carboxylic acid?
The IUPAC name of 1-[1-(2-isocyanophenyl)ethyl]-2-methylindole-3-carboxylic acid (CID 123229064) is 1-[1-(2-isocyanophenyl)ethyl]-2-methylindole-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2-isocyanophenyl)ethyl]-2-methylindole-3-carboxylic acid?
The canonical SMILES for 1-[1-(2-isocyanophenyl)ethyl]-2-methylindole-3-carboxylic acid is [C-]#[N+]c1ccccc1C(C)n1c(C)c(C(=O)O)c2ccccc21.
What is the InChIKey of 1-[1-(2-isocyanophenyl)ethyl]-2-methylindole-3-carboxylic acid?
The InChIKey is UGFIISURJDZPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2/c1-12(14-8-4-6-10-16(14)20-3)21-13(2)18(19(22)23)15-9-5-7-11-17(15)21/h4-12H,1-2H3,(H,22,23).
What are the key properties of 1-[1-(2-isocyanophenyl)ethyl]-2-methylindole-3-carboxylic acid?
1-[1-(2-isocyanophenyl)ethyl]-2-methylindole-3-carboxylic acid has a molecular weight of 304.35 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-isocyanophenyl)ethyl]-2-methylindole-3-carboxylic acid is sourced from PubChem (CID 123229064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).