3-[1-(dimethylamino)ethyl]-1H-indole-2-carboxylic acid

C13H16N2O2 — CID 54302690

IUPAC3-[1-(dimethylamino)ethyl]-1H-indole-2-carboxylic acid
SMILESCC(c1c(C(=O)O)[nH]c2ccccc12)N(C)C
InChIInChI=1S/C13H16N2O2/c1-8(15(2)3)11-9-6-4-5-7-10(9)14-12(11)13(16)17/h4-8,14H,1-3H3,(H,16,17)
InChIKeySFIWVFVDONILPA-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.49
Rot. Bonds3

About 3-[1-(dimethylamino)ethyl]-1H-indole-2-carboxylic acid

3-[1-(dimethylamino)ethyl]-1H-indole-2-carboxylic acid (PubChem CID 54302690) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-[1-(dimethylamino)ethyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-(dimethylamino)ethyl]-1H-indole-2-carboxylic acid
PubChem CID54302690
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name3-[1-(dimethylamino)ethyl]-1H-indole-2-carboxylic acid
SMILESCC(c1c(C(=O)O)[nH]c2ccccc12)N(C)C
InChIInChI=1S/C13H16N2O2/c1-8(15(2)3)11-9-6-4-5-7-10(9)14-12(11)13(16)17/h4-8,14H,1-3H3,(H,16,17)
InChIKeySFIWVFVDONILPA-UHFFFAOYSA-N
XLogP2.49
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-(2-carboxy-1,2-dihydroxyethyl)-1H-indole-2-carboxylic acid
CID 170824785
3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1H-indole-2-carboxylic acid
CID 171864883
3-[(2-methoxycarbonyl-1H-indol-3-yl)-(4-methoxyphenyl)methyl]-1H-indole-2-carboxylic acid
CID 141443391
3-(1-aminoethyl)-1H-indole-2-carboxamide
CID 163850890
3-(4-bromo-1,2-dihydroxybutyl)-1H-indole-2-carboxylic acid
CID 171892838
9H-carbazole;carbonic acid
CID 67577328
4-[dimethylamino-(2-methyl-1H-indol-3-yl)methyl]benzoic acid
CID 110453404
3-(propan-2-ylcarbamoylamino)-1H-indole-2-carboxylic acid
CID 905881
3-benzoyl-1H-indole-2-carboxylic acid
CID 22917099
2-(3-methyl-1H-indol-2-yl)-2-oxoacetic acid
CID 96619133
2-(dimethylamino)-2-(2-methyl-1H-indol-3-yl)acetamide
CID 116914751
benzoic acid;9H-carbazole
CID 162147282

Frequently Asked Questions

What is the IUPAC name of 3-[1-(dimethylamino)ethyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[1-(dimethylamino)ethyl]-1H-indole-2-carboxylic acid (CID 54302690) is 3-[1-(dimethylamino)ethyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[1-(dimethylamino)ethyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[1-(dimethylamino)ethyl]-1H-indole-2-carboxylic acid is CC(c1c(C(=O)O)[nH]c2ccccc12)N(C)C.
What is the InChIKey of 3-[1-(dimethylamino)ethyl]-1H-indole-2-carboxylic acid?
The InChIKey is SFIWVFVDONILPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-8(15(2)3)11-9-6-4-5-7-10(9)14-12(11)13(16)17/h4-8,14H,1-3H3,(H,16,17).
What are the key properties of 3-[1-(dimethylamino)ethyl]-1H-indole-2-carboxylic acid?
3-[1-(dimethylamino)ethyl]-1H-indole-2-carboxylic acid has a molecular weight of 232.28 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(dimethylamino)ethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 54302690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).