5-[1H-indol-3-yl(methyl)amino]pentanoic acid

C14H18N2O2 — CID 115218967

IUPAC5-[1H-indol-3-yl(methyl)amino]pentanoic acid
SMILESCN(CCCCC(=O)O)c1c[nH]c2ccccc12
InChIInChI=1S/C14H18N2O2/c1-16(9-5-4-8-14(17)18)13-10-15-12-7-3-2-6-11(12)13/h2-3,6-7,10,15H,4-5,8-9H2,1H3,(H,17,18)
InChIKeyWTPVHRHYRXMOGE-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.86
Rot. Bonds6

About 5-[1H-indol-3-yl(methyl)amino]pentanoic acid

5-[1H-indol-3-yl(methyl)amino]pentanoic acid (PubChem CID 115218967) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 5-[1H-indol-3-yl(methyl)amino]pentanoic acid.

Molecular Properties

Compound Name5-[1H-indol-3-yl(methyl)amino]pentanoic acid
PubChem CID115218967
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name5-[1H-indol-3-yl(methyl)amino]pentanoic acid
SMILESCN(CCCCC(=O)O)c1c[nH]c2ccccc12
InChIInChI=1S/C14H18N2O2/c1-16(9-5-4-8-14(17)18)13-10-15-12-7-3-2-6-11(12)13/h2-3,6-7,10,15H,4-5,8-9H2,1H3,(H,17,18)
InChIKeyWTPVHRHYRXMOGE-UHFFFAOYSA-N
XLogP2.86
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[1H-indol-3-ylmethyl(methyl)amino]pentanoic acid
CID 115219091
1H-indol-3-ol;octadecanoic acid
CID 22916327
2-[[1H-indol-3-yl(methyl)amino]methyl]-3-methylbutanoic acid
CID 115250269
5-[2-(1H-indol-3-yl)ethyl-methylamino]-5-oxopentanoic acid
CID 23336462
3-[1H-indol-3-yl(methyl)amino]-3-methylbutanoic acid
CID 117042352
8,8-bis(1H-indol-3-yl)octanoic acid
CID 66986806
disodium;hydride;4-(1H-indol-3-yl)butanoic acid
CID 174726095
4-[formyl(1H-indol-3-yl)amino]oxy-4-oxobutanoic acid
CID 174841220
[1-[[1H-indol-3-yl(methyl)amino]methyl]cyclobutyl]methanol
CID 115246838
5-[2-(1H-indol-3-yl)ethylselanyl]pentanoic acid
CID 582674
1,1-bis(1H-indol-3-yl)urea
CID 57486091
N-methyl-N-propan-2-yl-1H-indol-3-amine
CID 117043889

Frequently Asked Questions

What is the IUPAC name of 5-[1H-indol-3-yl(methyl)amino]pentanoic acid?
The IUPAC name of 5-[1H-indol-3-yl(methyl)amino]pentanoic acid (CID 115218967) is 5-[1H-indol-3-yl(methyl)amino]pentanoic acid.
What is the SMILES notation for 5-[1H-indol-3-yl(methyl)amino]pentanoic acid?
The canonical SMILES for 5-[1H-indol-3-yl(methyl)amino]pentanoic acid is CN(CCCCC(=O)O)c1c[nH]c2ccccc12.
What is the InChIKey of 5-[1H-indol-3-yl(methyl)amino]pentanoic acid?
The InChIKey is WTPVHRHYRXMOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-16(9-5-4-8-14(17)18)13-10-15-12-7-3-2-6-11(12)13/h2-3,6-7,10,15H,4-5,8-9H2,1H3,(H,17,18).
What are the key properties of 5-[1H-indol-3-yl(methyl)amino]pentanoic acid?
5-[1H-indol-3-yl(methyl)amino]pentanoic acid has a molecular weight of 246.31 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1H-indol-3-yl(methyl)amino]pentanoic acid is sourced from PubChem (CID 115218967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).