1-[3-oxo-3-(propan-2-ylamino)propyl]indole-2-carboxylic acid

C15H18N2O3 — CID 62627336

IUPAC1-[3-oxo-3-(propan-2-ylamino)propyl]indole-2-carboxylic acid
SMILESCC(C)NC(=O)CCn1c(C(=O)O)cc2ccccc21
InChIInChI=1S/C15H18N2O3/c1-10(2)16-14(18)7-8-17-12-6-4-3-5-11(12)9-13(17)15(19)20/h3-6,9-10H,7-8H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyBJKLCHADGBBJMF-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.25
Rot. Bonds5

About 1-[3-oxo-3-(propan-2-ylamino)propyl]indole-2-carboxylic acid

1-[3-oxo-3-(propan-2-ylamino)propyl]indole-2-carboxylic acid (PubChem CID 62627336) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 1-[3-oxo-3-(propan-2-ylamino)propyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-oxo-3-(propan-2-ylamino)propyl]indole-2-carboxylic acid
PubChem CID62627336
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name1-[3-oxo-3-(propan-2-ylamino)propyl]indole-2-carboxylic acid
SMILESCC(C)NC(=O)CCn1c(C(=O)O)cc2ccccc21
InChIInChI=1S/C15H18N2O3/c1-10(2)16-14(18)7-8-17-12-6-4-3-5-11(12)9-13(17)15(19)20/h3-6,9-10H,7-8H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyBJKLCHADGBBJMF-UHFFFAOYSA-N
XLogP2.25
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloropropyl)indole-2-carboxylic acid
CID 23510279
1-(3-fluoropropyl)indole-2-carboxylic acid
CID 81113982
1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]indole-2-carboxylic acid
CID 28600095
1-(4-cyano-4-methylpentyl)indole-2-carboxylic acid
CID 65255564
1-(ethoxymethyl)indole-2-carboxylic acid
CID 71445591
1-prop-2-ynylindole-2-carboxylic acid
CID 18327565
1-(2-methylidenebutyl)indole-2-carboxylic acid
CID 66044537
1-(2-chloroprop-2-enyl)indole-2-carboxylic acid
CID 28600062
1-[[4-(methylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid
CID 67665431
1-benzyl-N-[(1R)-1-phenylethyl]indole-2-carboxamide
CID 7313084
1-benzyl-N-(1-hydroxypropan-2-yl)indole-2-carboxamide
CID 78888011
1-ethyl-7-propan-2-ylindole-2-carboxylic acid
CID 105489529

Frequently Asked Questions

What is the IUPAC name of 1-[3-oxo-3-(propan-2-ylamino)propyl]indole-2-carboxylic acid?
The IUPAC name of 1-[3-oxo-3-(propan-2-ylamino)propyl]indole-2-carboxylic acid (CID 62627336) is 1-[3-oxo-3-(propan-2-ylamino)propyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-[3-oxo-3-(propan-2-ylamino)propyl]indole-2-carboxylic acid?
The canonical SMILES for 1-[3-oxo-3-(propan-2-ylamino)propyl]indole-2-carboxylic acid is CC(C)NC(=O)CCn1c(C(=O)O)cc2ccccc21.
What is the InChIKey of 1-[3-oxo-3-(propan-2-ylamino)propyl]indole-2-carboxylic acid?
The InChIKey is BJKLCHADGBBJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-10(2)16-14(18)7-8-17-12-6-4-3-5-11(12)9-13(17)15(19)20/h3-6,9-10H,7-8H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 1-[3-oxo-3-(propan-2-ylamino)propyl]indole-2-carboxylic acid?
1-[3-oxo-3-(propan-2-ylamino)propyl]indole-2-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-oxo-3-(propan-2-ylamino)propyl]indole-2-carboxylic acid is sourced from PubChem (CID 62627336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).