4-[2-(7-methyl-1H-indol-3-yl)ethylcarbamoylamino]butanoic acid

C16H21N3O3 — CID 122003467

IUPAC4-[2-(7-methyl-1H-indol-3-yl)ethylcarbamoylamino]butanoic acid
SMILESCc1cccc2c(CCNC(=O)NCCCC(=O)O)c[nH]c12
InChIInChI=1S/C16H21N3O3/c1-11-4-2-5-13-12(10-19-15(11)13)7-9-18-16(22)17-8-3-6-14(20)21/h2,4-5,10,19H,3,6-9H2,1H3,(H,20,21)(H2,17,18,22)
InChIKeyLMWAZYXNNHFEEN-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.18
Rot. Bonds7

About 4-[2-(7-methyl-1H-indol-3-yl)ethylcarbamoylamino]butanoic acid

4-[2-(7-methyl-1H-indol-3-yl)ethylcarbamoylamino]butanoic acid (PubChem CID 122003467) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 4-[2-(7-methyl-1H-indol-3-yl)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[2-(7-methyl-1H-indol-3-yl)ethylcarbamoylamino]butanoic acid
PubChem CID122003467
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name4-[2-(7-methyl-1H-indol-3-yl)ethylcarbamoylamino]butanoic acid
SMILESCc1cccc2c(CCNC(=O)NCCCC(=O)O)c[nH]c12
InChIInChI=1S/C16H21N3O3/c1-11-4-2-5-13-12(10-19-15(11)13)7-9-18-16(22)17-8-3-6-14(20)21/h2,4-5,10,19H,3,6-9H2,1H3,(H,20,21)(H2,17,18,22)
InChIKeyLMWAZYXNNHFEEN-UHFFFAOYSA-N
XLogP2.18
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-hydroxypropyl)-3-[2-(7-methyl-1H-indol-3-yl)ethyl]urea
CID 111507161
1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-[3-[(S)-methylsulfinyl]propyl]urea
CID 97318805
7-amino-N-[2-(7-methyl-1H-indol-3-yl)ethyl]heptanamide;hydrochloride
CID 119781315
1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-(7-methyl-1H-indol-3-yl)ethyl]urea
CID 111506685
5-[2-(7-methyl-1H-indol-3-yl)ethylcarbamoyl]furan-2-carboxylic acid
CID 167925600
3-[methyl-[3-(7-methyl-1H-indol-3-yl)propanoyl]amino]propanoic acid
CID 119233339
4-(7-methyl-1H-indol-3-yl)butan-2-one
CID 28806455
(2S)-2-amino-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-phenylpropanamide;hydrochloride
CID 119322305
3-amino-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-phenylpropanamide
CID 119951412
2-(7-methyl-1H-indol-3-yl)ethanamine;oxalic acid
CID 24802312
2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)-N-[2-(7-methyl-1H-indol-3-yl)ethyl]acetamide
CID 56758615
N-[2-(7-methyl-1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide
CID 119322310

Frequently Asked Questions

What is the IUPAC name of 4-[2-(7-methyl-1H-indol-3-yl)ethylcarbamoylamino]butanoic acid?
The IUPAC name of 4-[2-(7-methyl-1H-indol-3-yl)ethylcarbamoylamino]butanoic acid (CID 122003467) is 4-[2-(7-methyl-1H-indol-3-yl)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-[2-(7-methyl-1H-indol-3-yl)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-[2-(7-methyl-1H-indol-3-yl)ethylcarbamoylamino]butanoic acid is Cc1cccc2c(CCNC(=O)NCCCC(=O)O)c[nH]c12.
What is the InChIKey of 4-[2-(7-methyl-1H-indol-3-yl)ethylcarbamoylamino]butanoic acid?
The InChIKey is LMWAZYXNNHFEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-11-4-2-5-13-12(10-19-15(11)13)7-9-18-16(22)17-8-3-6-14(20)21/h2,4-5,10,19H,3,6-9H2,1H3,(H,20,21)(H2,17,18,22).
What are the key properties of 4-[2-(7-methyl-1H-indol-3-yl)ethylcarbamoylamino]butanoic acid?
4-[2-(7-methyl-1H-indol-3-yl)ethylcarbamoylamino]butanoic acid has a molecular weight of 303.36 g/mol, XLogP of 2.18, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(7-methyl-1H-indol-3-yl)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 122003467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).