3-[2-(1H-indol-5-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid

C16H21N3O3 — CID 122013332

IUPAC3-[2-(1H-indol-5-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NCCc1ccc2[nH]ccc2c1)C(=O)O
InChIInChI=1S/C16H21N3O3/c1-11(15(20)21)10-19(2)16(22)18-7-5-12-3-4-14-13(9-12)6-8-17-14/h3-4,6,8-9,11,17H,5,7,10H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyIVWXWSHWJHCACO-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.07
Rot. Bonds6

About 3-[2-(1H-indol-5-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid

3-[2-(1H-indol-5-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122013332) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-[2-(1H-indol-5-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-(1H-indol-5-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122013332
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name3-[2-(1H-indol-5-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NCCc1ccc2[nH]ccc2c1)C(=O)O
InChIInChI=1S/C16H21N3O3/c1-11(15(20)21)10-19(2)16(22)18-7-5-12-3-4-14-13(9-12)6-8-17-14/h3-4,6,8-9,11,17H,5,7,10H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyIVWXWSHWJHCACO-UHFFFAOYSA-N
XLogP2.07
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-(3,4-difluorophenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122011279
3-[2-(3,5-dimethylphenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122003314
2-methyl-3-[methyl-[2-(2-methylphenyl)ethylcarbamoyl]amino]propanoic acid
CID 79757557
2-(1H-indol-5-yl)-N-methylethanamine
CID 82374641
1-(1H-indol-5-yl)-4-methylpentan-3-one
CID 22572822
1-benzyl-1-(furan-2-ylmethyl)-3-[2-(1H-indol-5-yl)ethyl]urea
CID 154841114
3-[(4-ethylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 106900482
2-methyl-3-[methyl-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]propanoic acid
CID 64530195
3-[3-(1H-indol-5-yl)propanoylamino]butanoic acid
CID 120522675
3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122005961
5-(4-methylpentyl)-1H-indole
CID 143660626
3-[ethyl-[2-(4-fluorophenyl)ethylcarbamoyl]amino]-2-methylpropanoic acid
CID 62854086

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-indol-5-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[2-(1H-indol-5-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid (CID 122013332) is 3-[2-(1H-indol-5-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-(1H-indol-5-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-(1H-indol-5-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)NCCc1ccc2[nH]ccc2c1)C(=O)O.
What is the InChIKey of 3-[2-(1H-indol-5-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is IVWXWSHWJHCACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-11(15(20)21)10-19(2)16(22)18-7-5-12-3-4-14-13(9-12)6-8-17-14/h3-4,6,8-9,11,17H,5,7,10H2,1-2H3,(H,18,22)(H,20,21).
What are the key properties of 3-[2-(1H-indol-5-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid?
3-[2-(1H-indol-5-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 303.36 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-indol-5-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122013332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).