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

C15H20N2O2 — CID 116913114

IUPAC2-[dimethylamino(1H-indol-3-yl)methyl]butanoic acid
SMILESCCC(C(=O)O)C(c1c[nH]c2ccccc12)N(C)C
InChIInChI=1S/C15H20N2O2/c1-4-10(15(18)19)14(17(2)3)12-9-16-13-8-6-5-7-11(12)13/h5-10,14,16H,4H2,1-3H3,(H,18,19)
InChIKeyQSYWQBUQJAKIQU-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.88
Rot. Bonds5

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

2-[dimethylamino(1H-indol-3-yl)methyl]butanoic acid (PubChem CID 116913114) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 2-[dimethylamino(1H-indol-3-yl)methyl]butanoic acid.

Molecular Properties

Compound Name2-[dimethylamino(1H-indol-3-yl)methyl]butanoic acid
PubChem CID116913114
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name2-[dimethylamino(1H-indol-3-yl)methyl]butanoic acid
SMILESCCC(C(=O)O)C(c1c[nH]c2ccccc12)N(C)C
InChIInChI=1S/C15H20N2O2/c1-4-10(15(18)19)14(17(2)3)12-9-16-13-8-6-5-7-11(12)13/h5-10,14,16H,4H2,1-3H3,(H,18,19)
InChIKeyQSYWQBUQJAKIQU-UHFFFAOYSA-N
XLogP2.88
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1H-indol-3-yl(methylamino)methyl]butanoic acid
CID 116959705
2-(1H-indol-3-yl)-N,N-dimethylbutanamide
CID 166107005
4-(dimethylamino)-4-(1H-indol-3-yl)-2-methylbutanoic acid
CID 116908267
(3S)-3-(1H-indol-3-yl)pentanoic acid
CID 7446864
3-(1H-indol-3-yl)pentanoic acid
CID 12616752
2-(1H-indol-3-yl)-4-methylpentanoic acid
CID 83644825
(2S)-3,3,3-trifluoro-2-(1H-indol-3-yl)propanoic acid
CID 2324682
2-(1H-indol-3-yl)-2-(methylamino)acetic acid
CID 82469928
2-(1H-indol-3-yl)-3-methylbutanedioic acid
CID 57149405
2-(1H-indol-3-yl)butanedioic acid
CID 588708
2-[[1H-indol-3-yl(methyl)amino]methyl]-3-methylbutanoic acid
CID 115250269
3-[1H-indol-3-ylmethyl(methyl)amino]-2-methylpropanoic acid
CID 65067496

Frequently Asked Questions

What is the IUPAC name of 2-[dimethylamino(1H-indol-3-yl)methyl]butanoic acid?
The IUPAC name of 2-[dimethylamino(1H-indol-3-yl)methyl]butanoic acid (CID 116913114) is 2-[dimethylamino(1H-indol-3-yl)methyl]butanoic acid.
What is the SMILES notation for 2-[dimethylamino(1H-indol-3-yl)methyl]butanoic acid?
The canonical SMILES for 2-[dimethylamino(1H-indol-3-yl)methyl]butanoic acid is CCC(C(=O)O)C(c1c[nH]c2ccccc12)N(C)C.
What is the InChIKey of 2-[dimethylamino(1H-indol-3-yl)methyl]butanoic acid?
The InChIKey is QSYWQBUQJAKIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-4-10(15(18)19)14(17(2)3)12-9-16-13-8-6-5-7-11(12)13/h5-10,14,16H,4H2,1-3H3,(H,18,19).
What are the key properties of 2-[dimethylamino(1H-indol-3-yl)methyl]butanoic acid?
2-[dimethylamino(1H-indol-3-yl)methyl]butanoic acid has a molecular weight of 260.34 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethylamino(1H-indol-3-yl)methyl]butanoic acid is sourced from PubChem (CID 116913114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).