5-[3-[[2-(propylamino)acetyl]amino]phenyl]-1H-indole-2-carboxylic acid

C20H21N3O3 — CID 143489114

IUPAC5-[3-[[2-(propylamino)acetyl]amino]phenyl]-1H-indole-2-carboxylic acid
SMILESCCCNCC(=O)Nc1cccc(-c2ccc3[nH]c(C(=O)O)cc3c2)c1
InChIInChI=1S/C20H21N3O3/c1-2-8-21-12-19(24)22-16-5-3-4-13(10-16)14-6-7-17-15(9-14)11-18(23-17)20(25)26/h3-7,9-11,21,23H,2,8,12H2,1H3,(H,22,24)(H,25,26)
InChIKeyQSIJOSWIBXKRPH-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.47
Rot. Bonds7

About 5-[3-[[2-(propylamino)acetyl]amino]phenyl]-1H-indole-2-carboxylic acid

5-[3-[[2-(propylamino)acetyl]amino]phenyl]-1H-indole-2-carboxylic acid (PubChem CID 143489114) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 5-[3-[[2-(propylamino)acetyl]amino]phenyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[[2-(propylamino)acetyl]amino]phenyl]-1H-indole-2-carboxylic acid
PubChem CID143489114
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name5-[3-[[2-(propylamino)acetyl]amino]phenyl]-1H-indole-2-carboxylic acid
SMILESCCCNCC(=O)Nc1cccc(-c2ccc3[nH]c(C(=O)O)cc3c2)c1
InChIInChI=1S/C20H21N3O3/c1-2-8-21-12-19(24)22-16-5-3-4-13(10-16)14-6-7-17-15(9-14)11-18(23-17)20(25)26/h3-7,9-11,21,23H,2,8,12H2,1H3,(H,22,24)(H,25,26)
InChIKeyQSIJOSWIBXKRPH-UHFFFAOYSA-N
XLogP3.47
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[2-(propylamino)acetyl]amino]phenyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[3-[[2-(propylamino)acetyl]amino]phenyl]-1H-indole-2-carboxylic acid (CID 143489114) is 5-[3-[[2-(propylamino)acetyl]amino]phenyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[3-[[2-(propylamino)acetyl]amino]phenyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[3-[[2-(propylamino)acetyl]amino]phenyl]-1H-indole-2-carboxylic acid is CCCNCC(=O)Nc1cccc(-c2ccc3[nH]c(C(=O)O)cc3c2)c1.
What is the InChIKey of 5-[3-[[2-(propylamino)acetyl]amino]phenyl]-1H-indole-2-carboxylic acid?
The InChIKey is QSIJOSWIBXKRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-2-8-21-12-19(24)22-16-5-3-4-13(10-16)14-6-7-17-15(9-14)11-18(23-17)20(25)26/h3-7,9-11,21,23H,2,8,12H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 5-[3-[[2-(propylamino)acetyl]amino]phenyl]-1H-indole-2-carboxylic acid?
5-[3-[[2-(propylamino)acetyl]amino]phenyl]-1H-indole-2-carboxylic acid has a molecular weight of 351.41 g/mol, XLogP of 3.47, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[2-(propylamino)acetyl]amino]phenyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 143489114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).