2-[1H-indol-3-yl(methylamino)methyl]butanoic acid

C14H18N2O2 — CID 116959705

IUPAC2-[1H-indol-3-yl(methylamino)methyl]butanoic acid
SMILESCCC(C(=O)O)C(NC)c1c[nH]c2ccccc12
InChIInChI=1S/C14H18N2O2/c1-3-9(14(17)18)13(15-2)11-8-16-12-7-5-4-6-10(11)12/h4-9,13,15-16H,3H2,1-2H3,(H,17,18)
InChIKeyJBPRKMVRHFENJZ-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.54
Rot. Bonds5

About 2-[1H-indol-3-yl(methylamino)methyl]butanoic acid

2-[1H-indol-3-yl(methylamino)methyl]butanoic acid (PubChem CID 116959705) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-[1H-indol-3-yl(methylamino)methyl]butanoic acid.

Molecular Properties

Compound Name2-[1H-indol-3-yl(methylamino)methyl]butanoic acid
PubChem CID116959705
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name2-[1H-indol-3-yl(methylamino)methyl]butanoic acid
SMILESCCC(C(=O)O)C(NC)c1c[nH]c2ccccc12
InChIInChI=1S/C14H18N2O2/c1-3-9(14(17)18)13(15-2)11-8-16-12-7-5-4-6-10(11)12/h4-9,13,15-16H,3H2,1-2H3,(H,17,18)
InChIKeyJBPRKMVRHFENJZ-UHFFFAOYSA-N
XLogP2.54
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[dimethylamino(1H-indol-3-yl)methyl]butanoic acid
CID 116913114
2-(1H-indol-3-yl)-2-(methylamino)acetic acid
CID 82469928
2-[(2-fluorophenyl)-(methylamino)methyl]butanoic acid
CID 116959735
2-[1-benzofuran-3-yl(methylamino)methyl]butanoic acid
CID 116959746
(2S)-3-ethyl-3-(1H-indol-3-yl)-2-(methylamino)pentanoic acid
CID 175898177
3-(1H-indol-3-yl)pentanoic acid
CID 12616752
(3S)-3-(1H-indol-3-yl)pentanoic acid
CID 7446864
2-hydroxy-2-(1H-indol-3-yl)-N-methylacetamide
CID 83532275
2-(1H-indol-3-yl)-4-methylpentanoic acid
CID 83644825
2-(1H-indol-3-yl)butanedioic acid
CID 588708
(2S)-3,3,3-trifluoro-2-(1H-indol-3-yl)propanoic acid
CID 2324682
2-(1H-indol-3-yl)-3-methylbutanedioic acid
CID 57149405

Frequently Asked Questions

What is the IUPAC name of 2-[1H-indol-3-yl(methylamino)methyl]butanoic acid?
The IUPAC name of 2-[1H-indol-3-yl(methylamino)methyl]butanoic acid (CID 116959705) is 2-[1H-indol-3-yl(methylamino)methyl]butanoic acid.
What is the SMILES notation for 2-[1H-indol-3-yl(methylamino)methyl]butanoic acid?
The canonical SMILES for 2-[1H-indol-3-yl(methylamino)methyl]butanoic acid is CCC(C(=O)O)C(NC)c1c[nH]c2ccccc12.
What is the InChIKey of 2-[1H-indol-3-yl(methylamino)methyl]butanoic acid?
The InChIKey is JBPRKMVRHFENJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-3-9(14(17)18)13(15-2)11-8-16-12-7-5-4-6-10(11)12/h4-9,13,15-16H,3H2,1-2H3,(H,17,18).
What are the key properties of 2-[1H-indol-3-yl(methylamino)methyl]butanoic acid?
2-[1H-indol-3-yl(methylamino)methyl]butanoic acid has a molecular weight of 246.31 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1H-indol-3-yl(methylamino)methyl]butanoic acid is sourced from PubChem (CID 116959705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).