4-[[1-(2-methoxyethyl)indole-3-carbonyl]amino]butanoic acid

C16H20N2O4 — CID 119170603

IUPAC4-[[1-(2-methoxyethyl)indole-3-carbonyl]amino]butanoic acid
SMILESCOCCn1cc(C(=O)NCCCC(=O)O)c2ccccc21
InChIInChI=1S/C16H20N2O4/c1-22-10-9-18-11-13(12-5-2-3-6-14(12)18)16(21)17-8-4-7-15(19)20/h2-3,5-6,11H,4,7-10H2,1H3,(H,17,21)(H,19,20)
InChIKeyJCTIYNAZYRWYHB-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.88
Rot. Bonds8

About 4-[[1-(2-methoxyethyl)indole-3-carbonyl]amino]butanoic acid

4-[[1-(2-methoxyethyl)indole-3-carbonyl]amino]butanoic acid (PubChem CID 119170603) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 4-[[1-(2-methoxyethyl)indole-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[1-(2-methoxyethyl)indole-3-carbonyl]amino]butanoic acid
PubChem CID119170603
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name4-[[1-(2-methoxyethyl)indole-3-carbonyl]amino]butanoic acid
SMILESCOCCn1cc(C(=O)NCCCC(=O)O)c2ccccc21
InChIInChI=1S/C16H20N2O4/c1-22-10-9-18-11-13(12-5-2-3-6-14(12)18)16(21)17-8-4-7-15(19)20/h2-3,5-6,11H,4,7-10H2,1H3,(H,17,21)(H,19,20)
InChIKeyJCTIYNAZYRWYHB-UHFFFAOYSA-N
XLogP1.88
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[[1-(2-methoxyethyl)indole-3-carbonyl]amino]hexanoic acid
CID 119219776
4-[1-(2-methoxyethyl)indol-3-yl]butanoic acid
CID 43246925
1-(2-methoxyethyl)-N-(2-pyridin-2-ylethyl)indole-3-carboxamide
CID 71704949
3-[[1-(2-methoxyethyl)indole-3-carbonyl]amino]-2-methyl-2-phenylpropanoic acid
CID 120701315
3-[[1-(2-methoxyethyl)indole-3-carbonyl]-(2-methylpropyl)amino]propanoic acid
CID 119190099
1-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]indole-3-carboxamide
CID 47072758
5-[[1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]pentanoic acid
CID 175130499
1-acetyl-N-(3-methoxypropyl)indole-3-carboxamide
CID 113207832
ethyl 4-[3-(nonylcarbamoyl)indol-1-yl]butanoate
CID 22400562
N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-(2-methoxyethyl)indole-3-carboxamide
CID 71703519
2-[butan-2-yl-[1-(2-methoxyethyl)indole-3-carbonyl]amino]acetic acid
CID 119954915
4-[1-(3-carboxypropyl)indol-3-yl]-4-oxobutanoic acid
CID 22400520

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-methoxyethyl)indole-3-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[1-(2-methoxyethyl)indole-3-carbonyl]amino]butanoic acid (CID 119170603) is 4-[[1-(2-methoxyethyl)indole-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[1-(2-methoxyethyl)indole-3-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[1-(2-methoxyethyl)indole-3-carbonyl]amino]butanoic acid is COCCn1cc(C(=O)NCCCC(=O)O)c2ccccc21.
What is the InChIKey of 4-[[1-(2-methoxyethyl)indole-3-carbonyl]amino]butanoic acid?
The InChIKey is JCTIYNAZYRWYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-22-10-9-18-11-13(12-5-2-3-6-14(12)18)16(21)17-8-4-7-15(19)20/h2-3,5-6,11H,4,7-10H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 4-[[1-(2-methoxyethyl)indole-3-carbonyl]amino]butanoic acid?
4-[[1-(2-methoxyethyl)indole-3-carbonyl]amino]butanoic acid has a molecular weight of 304.35 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-methoxyethyl)indole-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 119170603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).