3-(2-aminopropyl)-5-fluoro-1H-indole-2-carboxylic acid

C12H13FN2O2 — CID 170891713

IUPAC3-(2-aminopropyl)-5-fluoro-1H-indole-2-carboxylic acid
SMILESCC(N)Cc1c(C(=O)O)[nH]c2ccc(F)cc12
InChIInChI=1S/C12H13FN2O2/c1-6(14)4-9-8-5-7(13)2-3-10(8)15-11(9)12(16)17/h2-3,5-6,15H,4,14H2,1H3,(H,16,17)
InChIKeyVDXLCVXZINWNFY-UHFFFAOYSA-N
MW236.25 g/mol
LogP1.89
Rot. Bonds3

About 3-(2-aminopropyl)-5-fluoro-1H-indole-2-carboxylic acid

3-(2-aminopropyl)-5-fluoro-1H-indole-2-carboxylic acid (PubChem CID 170891713) has the molecular formula C12H13FN2O2 and a molecular weight of 236.25 g/mol. Its IUPAC name is 3-(2-aminopropyl)-5-fluoro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-aminopropyl)-5-fluoro-1H-indole-2-carboxylic acid
PubChem CID170891713
Molecular FormulaC12H13FN2O2
Molecular Weight236.25 g/mol
Exact Mass236.10
IUPAC Name3-(2-aminopropyl)-5-fluoro-1H-indole-2-carboxylic acid
SMILESCC(N)Cc1c(C(=O)O)[nH]c2ccc(F)cc12
InChIInChI=1S/C12H13FN2O2/c1-6(14)4-9-8-5-7(13)2-3-10(8)15-11(9)12(16)17/h2-3,5-6,15H,4,14H2,1H3,(H,16,17)
InChIKeyVDXLCVXZINWNFY-UHFFFAOYSA-N
XLogP1.89
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 51.89
H-Bond Donors ≤ 53
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-(carboxymethyl)-5-fluoro-1H-indole-2-carboxylic acid
CID 18780519
5-fluoro-3-methyl-1H-indole-2-carboxylic acid
CID 1132967
ethyl 3-ethyl-5-fluoro-1H-indole-2-carboxylate
CID 18986264
ethane;1-(5-fluoro-3-methyl-1H-indol-2-yl)-3-methylbutan-1-one
CID 162435430
5-fluoro-3-[[(4-methylbenzoyl)amino]methyl]-1H-indole-2-carboxylic acid
CID 82214080
3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-fluoro-1H-indole-2-carboxylic acid
CID 70285360
1-(5-fluoro-3-methyl-1H-indol-2-yl)butan-1-one
CID 162435460
3-[(cyclobutanecarbonylamino)methyl]-5-fluoro-1H-indole-2-carboxylic acid
CID 82214084
3-(5-fluoro-3-methyl-1H-indol-2-yl)-2-methylpropanoic acid
CID 83859681
5-fluoro-3-(3-hydroxypropyl)-1H-indole-2-carboxamide
CID 91076811
2-(5-fluoro-2-phenyl-1H-indol-3-yl)acetamide
CID 152609120
5-chloro-3-[2-(2,4-difluoroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 22431016

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminopropyl)-5-fluoro-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(2-aminopropyl)-5-fluoro-1H-indole-2-carboxylic acid (CID 170891713) is 3-(2-aminopropyl)-5-fluoro-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(2-aminopropyl)-5-fluoro-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(2-aminopropyl)-5-fluoro-1H-indole-2-carboxylic acid is CC(N)Cc1c(C(=O)O)[nH]c2ccc(F)cc12.
What is the InChIKey of 3-(2-aminopropyl)-5-fluoro-1H-indole-2-carboxylic acid?
The InChIKey is VDXLCVXZINWNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2/c1-6(14)4-9-8-5-7(13)2-3-10(8)15-11(9)12(16)17/h2-3,5-6,15H,4,14H2,1H3,(H,16,17).
What are the key properties of 3-(2-aminopropyl)-5-fluoro-1H-indole-2-carboxylic acid?
3-(2-aminopropyl)-5-fluoro-1H-indole-2-carboxylic acid has a molecular weight of 236.25 g/mol, XLogP of 1.89, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminopropyl)-5-fluoro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 170891713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).