[2-carboxy-1-(1H-indol-3-yl)propan-2-yl]-trimethylazanium

C15H21N2O2+ — CID 91357862

IUPAC[2-carboxy-1-(1H-indol-3-yl)propan-2-yl]-trimethylazanium
SMILESCC(Cc1c[nH]c2ccccc12)(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C15H20N2O2/c1-15(14(18)19,17(2,3)4)9-11-10-16-13-8-6-5-7-12(11)13/h5-8,10,16H,9H2,1-4H3/p+1
InChIKeyAFXGYLXCXLIBQL-UHFFFAOYSA-O
MW261.34 g/mol
LogP2.26
Rot. Bonds4

About [2-carboxy-1-(1H-indol-3-yl)propan-2-yl]-trimethylazanium

[2-carboxy-1-(1H-indol-3-yl)propan-2-yl]-trimethylazanium (PubChem CID 91357862) has the molecular formula C15H21N2O2+ and a molecular weight of 261.34 g/mol. Its IUPAC name is [2-carboxy-1-(1H-indol-3-yl)propan-2-yl]-trimethylazanium.

Molecular Properties

Compound Name[2-carboxy-1-(1H-indol-3-yl)propan-2-yl]-trimethylazanium
PubChem CID91357862
Molecular FormulaC15H21N2O2+
Molecular Weight261.34 g/mol
Exact Mass261.16
IUPAC Name[2-carboxy-1-(1H-indol-3-yl)propan-2-yl]-trimethylazanium
SMILESCC(Cc1c[nH]c2ccccc12)(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C15H20N2O2/c1-15(14(18)19,17(2,3)4)9-11-10-16-13-8-6-5-7-12(11)13/h5-8,10,16H,9H2,1-4H3/p+1
InChIKeyAFXGYLXCXLIBQL-UHFFFAOYSA-O
XLogP2.26
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

benzene;2-(dimethylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid
CID 174391418
2,4-diamino-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid
CID 21116792
N-[1-(1H-indol-3-yl)-2-methylpropan-2-yl]acetamide
CID 113086281
2-hydroxy-2-(1H-indol-3-ylmethyl)-4,5-dioxohexanoic acid
CID 59215234
(2R)-2-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxopentanedioic acid
CID 11601732
2-formamido-2-(1H-indol-3-ylmethyl)propanedioic acid
CID 131861754
(2R)-2-amino-2-[(dimethylamino)methyl]-3-(1H-indol-3-yl)propanoic acid
CID 70101978
1-(dimethylamino)-2-(1H-indol-3-yl)ethane-1,1-diol
CID 172578399
methyl (2S)-2-amino-3-(1H-indol-3-yl)-2-(111C)methylpropanoate
CID 14066612
diethyl 2-(1H-indol-3-ylmethyl)-2-methylpropanedioate
CID 12724509
(2R)-2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid
CID 10017089
(2S)-2-hydroxy-4-(4-hydroxyphenyl)-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid
CID 135070182

Frequently Asked Questions

What is the IUPAC name of [2-carboxy-1-(1H-indol-3-yl)propan-2-yl]-trimethylazanium?
The IUPAC name of [2-carboxy-1-(1H-indol-3-yl)propan-2-yl]-trimethylazanium (CID 91357862) is [2-carboxy-1-(1H-indol-3-yl)propan-2-yl]-trimethylazanium.
What is the SMILES notation for [2-carboxy-1-(1H-indol-3-yl)propan-2-yl]-trimethylazanium?
The canonical SMILES for [2-carboxy-1-(1H-indol-3-yl)propan-2-yl]-trimethylazanium is CC(Cc1c[nH]c2ccccc12)(C(=O)O)[N+](C)(C)C.
What is the InChIKey of [2-carboxy-1-(1H-indol-3-yl)propan-2-yl]-trimethylazanium?
The InChIKey is AFXGYLXCXLIBQL-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20N2O2/c1-15(14(18)19,17(2,3)4)9-11-10-16-13-8-6-5-7-12(11)13/h5-8,10,16H,9H2,1-4H3/p+1.
What are the key properties of [2-carboxy-1-(1H-indol-3-yl)propan-2-yl]-trimethylazanium?
[2-carboxy-1-(1H-indol-3-yl)propan-2-yl]-trimethylazanium has a molecular weight of 261.34 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-carboxy-1-(1H-indol-3-yl)propan-2-yl]-trimethylazanium is sourced from PubChem (CID 91357862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).