3-[(5-amino-2-oxo-1,3-dihydroindol-6-yl)-propan-2-ylamino]propanenitrile

C14H18N4O — CID 54998527

IUPAC3-[(5-amino-2-oxo-1,3-dihydroindol-6-yl)-propan-2-ylamino]propanenitrile
SMILESCC(C)N(CCC#N)c1cc2c(cc1N)CC(=O)N2
InChIInChI=1S/C14H18N4O/c1-9(2)18(5-3-4-15)13-8-12-10(6-11(13)16)7-14(19)17-12/h6,8-9H,3,5,7,16H2,1-2H3,(H,17,19)
InChIKeyDHCCDGXGNARULP-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.89
Rot. Bonds4

About 3-[(5-amino-2-oxo-1,3-dihydroindol-6-yl)-propan-2-ylamino]propanenitrile

3-[(5-amino-2-oxo-1,3-dihydroindol-6-yl)-propan-2-ylamino]propanenitrile (PubChem CID 54998527) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-[(5-amino-2-oxo-1,3-dihydroindol-6-yl)-propan-2-ylamino]propanenitrile.

Molecular Properties

Compound Name3-[(5-amino-2-oxo-1,3-dihydroindol-6-yl)-propan-2-ylamino]propanenitrile
PubChem CID54998527
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name3-[(5-amino-2-oxo-1,3-dihydroindol-6-yl)-propan-2-ylamino]propanenitrile
SMILESCC(C)N(CCC#N)c1cc2c(cc1N)CC(=O)N2
InChIInChI=1S/C14H18N4O/c1-9(2)18(5-3-4-15)13-8-12-10(6-11(13)16)7-14(19)17-12/h6,8-9H,3,5,7,16H2,1-2H3,(H,17,19)
InChIKeyDHCCDGXGNARULP-UHFFFAOYSA-N
XLogP1.89
TPSA82.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,6-diamino-2,3-dihydro-1H-indol-2-one
CID 22162321
7-Aminoindolin-2-one
CID 6423312
1-(2,4-Diamino-5-methylphenyl)pyrrolidin-2-one
CID 1519134
1,7,7-Trimethyl-2-hydroxy-6,7-dihydro-5H-pyrrolo[2,3-f]benzimidazol-6-one
CID 20149418
5-Amino-1-ethylindolin-2-one
CID 22692471
1-[5-(Dipropylamino)-2-oxo-3-prop-2-enyl-1,3-dihydroindol-6-yl]-3-(4-fluorophenyl)urea
CID 122184158
N-[(3Z)-3-butylidene-5-(diethylamino)-2-oxo-1H-indol-6-yl]acetamide
CID 122184170
N-[3-(cyanomethyl)-2-oxo-1,3-dihydroindol-7-yl]acetamide
CID 137651458
N,N'-[4-methyl-6-(2-oxopyrrolidin-1-yl)benzene-1,3-diyl]dicyclohexanecarboxamide
CID 4920144
cis-(1S,3R)-3-amino-N-(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)cyclopentane-1-carboxamide
CID 56884137
1-Acetyl-5,6-diaminoindoline
CID 11701178
N,N'-[4-methyl-6-(2-oxopyrrolidin-1-yl)-1,3-phenylene]bis(3-phenylpropanamide)
CID 4918943

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-2-oxo-1,3-dihydroindol-6-yl)-propan-2-ylamino]propanenitrile?
The IUPAC name of 3-[(5-amino-2-oxo-1,3-dihydroindol-6-yl)-propan-2-ylamino]propanenitrile (CID 54998527) is 3-[(5-amino-2-oxo-1,3-dihydroindol-6-yl)-propan-2-ylamino]propanenitrile.
What is the SMILES notation for 3-[(5-amino-2-oxo-1,3-dihydroindol-6-yl)-propan-2-ylamino]propanenitrile?
The canonical SMILES for 3-[(5-amino-2-oxo-1,3-dihydroindol-6-yl)-propan-2-ylamino]propanenitrile is CC(C)N(CCC#N)c1cc2c(cc1N)CC(=O)N2.
What is the InChIKey of 3-[(5-amino-2-oxo-1,3-dihydroindol-6-yl)-propan-2-ylamino]propanenitrile?
The InChIKey is DHCCDGXGNARULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-9(2)18(5-3-4-15)13-8-12-10(6-11(13)16)7-14(19)17-12/h6,8-9H,3,5,7,16H2,1-2H3,(H,17,19).
What are the key properties of 3-[(5-amino-2-oxo-1,3-dihydroindol-6-yl)-propan-2-ylamino]propanenitrile?
3-[(5-amino-2-oxo-1,3-dihydroindol-6-yl)-propan-2-ylamino]propanenitrile has a molecular weight of 258.32 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-2-oxo-1,3-dihydroindol-6-yl)-propan-2-ylamino]propanenitrile is sourced from PubChem (CID 54998527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).