2-[cyanomethyl-[2-oxo-3-(propylamino)-1,3-dihydroindol-6-yl]amino]acetonitrile

C15H17N5O — CID 43586576

IUPAC2-[cyanomethyl-[2-oxo-3-(propylamino)-1,3-dihydroindol-6-yl]amino]acetonitrile
SMILESCCCNC1C(=O)Nc2cc(N(CC#N)CC#N)ccc21
InChIInChI=1S/C15H17N5O/c1-2-7-18-14-12-4-3-11(10-13(12)19-15(14)21)20(8-5-16)9-6-17/h3-4,10,14,18H,2,7-9H2,1H3,(H,19,21)
InChIKeyDXPSLHUCHGJYHP-UHFFFAOYSA-N
MW283.34 g/mol
LogP1.53
Rot. Bonds6

About 2-[cyanomethyl-[2-oxo-3-(propylamino)-1,3-dihydroindol-6-yl]amino]acetonitrile

2-[cyanomethyl-[2-oxo-3-(propylamino)-1,3-dihydroindol-6-yl]amino]acetonitrile (PubChem CID 43586576) has the molecular formula C15H17N5O and a molecular weight of 283.34 g/mol. Its IUPAC name is 2-[cyanomethyl-[2-oxo-3-(propylamino)-1,3-dihydroindol-6-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[cyanomethyl-[2-oxo-3-(propylamino)-1,3-dihydroindol-6-yl]amino]acetonitrile
PubChem CID43586576
Molecular FormulaC15H17N5O
Molecular Weight283.34 g/mol
Exact Mass283.14
IUPAC Name2-[cyanomethyl-[2-oxo-3-(propylamino)-1,3-dihydroindol-6-yl]amino]acetonitrile
SMILESCCCNC1C(=O)Nc2cc(N(CC#N)CC#N)ccc21
InChIInChI=1S/C15H17N5O/c1-2-7-18-14-12-4-3-11(10-13(12)19-15(14)21)20(8-5-16)9-6-17/h3-4,10,14,18H,2,7-9H2,1H3,(H,19,21)
InChIKeyDXPSLHUCHGJYHP-UHFFFAOYSA-N
XLogP1.53
TPSA91.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.34
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

6-[methyl(2-methylpropyl)amino]-3-(propylamino)-1,3-dihydroindol-2-one
CID 43586791
6-[methyl(3-methylbutan-2-yl)amino]-3-(propylamino)-1,3-dihydroindol-2-one
CID 43586856
3-(ethylamino)-6-[ethyl(2-methylpropyl)amino]-1,3-dihydroindol-2-one
CID 43586798
3-(propylamino)-6-(2,2,2-trifluoroethoxy)-1,3-dihydroindol-2-one
CID 63370367
6-butan-2-yloxy-3-(propylamino)-1,3-dihydroindol-2-one
CID 63369902
5-chloro-6-(diethylamino)-3-(propylamino)-1,3-dihydroindol-2-one
CID 79349525
6-[cyclopropylmethyl(ethyl)amino]-3-(methylamino)-1,3-dihydroindol-2-one
CID 63957228
6-cyclohexylsulfanyl-3-(propylamino)-1,3-dihydroindol-2-one
CID 60884081
6-(2-methylbutylsulfanyl)-3-(propylamino)-1,3-dihydroindol-2-one
CID 107750805
2-[[5-chloro-3-(methylamino)-2-oxo-1,3-dihydroindol-6-yl]-(cyanomethyl)amino]acetonitrile
CID 79349440
6-(oxan-4-yloxy)-3-(propylamino)-1,3-dihydroindol-2-one
CID 63370006
3-(ethylamino)-6-[methyl(2-methylbutyl)amino]-1,3-dihydroindol-2-one
CID 43586810

Frequently Asked Questions

What is the IUPAC name of 2-[cyanomethyl-[2-oxo-3-(propylamino)-1,3-dihydroindol-6-yl]amino]acetonitrile?
The IUPAC name of 2-[cyanomethyl-[2-oxo-3-(propylamino)-1,3-dihydroindol-6-yl]amino]acetonitrile (CID 43586576) is 2-[cyanomethyl-[2-oxo-3-(propylamino)-1,3-dihydroindol-6-yl]amino]acetonitrile.
What is the SMILES notation for 2-[cyanomethyl-[2-oxo-3-(propylamino)-1,3-dihydroindol-6-yl]amino]acetonitrile?
The canonical SMILES for 2-[cyanomethyl-[2-oxo-3-(propylamino)-1,3-dihydroindol-6-yl]amino]acetonitrile is CCCNC1C(=O)Nc2cc(N(CC#N)CC#N)ccc21.
What is the InChIKey of 2-[cyanomethyl-[2-oxo-3-(propylamino)-1,3-dihydroindol-6-yl]amino]acetonitrile?
The InChIKey is DXPSLHUCHGJYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O/c1-2-7-18-14-12-4-3-11(10-13(12)19-15(14)21)20(8-5-16)9-6-17/h3-4,10,14,18H,2,7-9H2,1H3,(H,19,21).
What are the key properties of 2-[cyanomethyl-[2-oxo-3-(propylamino)-1,3-dihydroindol-6-yl]amino]acetonitrile?
2-[cyanomethyl-[2-oxo-3-(propylamino)-1,3-dihydroindol-6-yl]amino]acetonitrile has a molecular weight of 283.34 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyanomethyl-[2-oxo-3-(propylamino)-1,3-dihydroindol-6-yl]amino]acetonitrile is sourced from PubChem (CID 43586576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).