2-[2-(7-amino-6H-1,4-diazepin-5-yl)-3H-indol-3-yl]acetonitrile

C15H13N5 — CID 142273084

IUPAC2-[2-(7-amino-6H-1,4-diazepin-5-yl)-3H-indol-3-yl]acetonitrile
SMILESN#CCC1C(C2=NC=CN=C(N)C2)=Nc2ccccc21
InChIInChI=1S/C15H13N5/c16-6-5-11-10-3-1-2-4-12(10)20-15(11)13-9-14(17)19-8-7-18-13/h1-4,7-8,11H,5,9H2,(H2,17,19)
InChIKeyOCNNFXPNECNXLN-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.44
Rot. Bonds2

About 2-[2-(7-amino-6H-1,4-diazepin-5-yl)-3H-indol-3-yl]acetonitrile

2-[2-(7-amino-6H-1,4-diazepin-5-yl)-3H-indol-3-yl]acetonitrile (PubChem CID 142273084) has the molecular formula C15H13N5 and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-[2-(7-amino-6H-1,4-diazepin-5-yl)-3H-indol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(7-amino-6H-1,4-diazepin-5-yl)-3H-indol-3-yl]acetonitrile
PubChem CID142273084
Molecular FormulaC15H13N5
Molecular Weight263.30 g/mol
Exact Mass263.12
IUPAC Name2-[2-(7-amino-6H-1,4-diazepin-5-yl)-3H-indol-3-yl]acetonitrile
SMILESN#CCC1C(C2=NC=CN=C(N)C2)=Nc2ccccc21
InChIInChI=1S/C15H13N5/c16-6-5-11-10-3-1-2-4-12(10)20-15(11)13-9-14(17)19-8-7-18-13/h1-4,7-8,11H,5,9H2,(H2,17,19)
InChIKeyOCNNFXPNECNXLN-UHFFFAOYSA-N
XLogP2.44
TPSA86.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N'-[3-[3-(cyanomethyl)-3H-indol-2-yl]pyrazin-2-yl]methanimidamide
CID 163909169
2-[(12S)-12H-[1,3]benzothiazolo[2,3-b]quinazolin-12-yl]acetonitrile
CID 139091872
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)acetonitrile
CID 66419895
2-(2-oxo-3H-1-benzofuran-3-yl)acetonitrile
CID 141167132
3-methyl-3H-indol-2-amine
CID 59934955
3-benzyl-4-phenyl-4H-quinazolin-2-amine
CID 12628948
3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanenitrile
CID 10848103
7,8,9,10-tetrahydro-6aH-benzo[b][1,4]benzodiazepin-6-amine
CID 12823462
3-benzyl-4-methyl-4H-quinazolin-2-amine
CID 12628950
2-naphthalen-1-yl-3,4-dihydro-2H-pyrrol-5-amine
CID 123204598
2-(1,4-diiodo-1,1,4,4-tetraphenyl-1lambda5,4lambda5-diphosphinan-2-yl)acetonitrile
CID 15155926
N-(cyanomethyl)-N-propyl-3,4-dihydro-2H-chromene-4-carboxamide
CID 63184213

Frequently Asked Questions

What is the IUPAC name of 2-[2-(7-amino-6H-1,4-diazepin-5-yl)-3H-indol-3-yl]acetonitrile?
The IUPAC name of 2-[2-(7-amino-6H-1,4-diazepin-5-yl)-3H-indol-3-yl]acetonitrile (CID 142273084) is 2-[2-(7-amino-6H-1,4-diazepin-5-yl)-3H-indol-3-yl]acetonitrile.
What is the SMILES notation for 2-[2-(7-amino-6H-1,4-diazepin-5-yl)-3H-indol-3-yl]acetonitrile?
The canonical SMILES for 2-[2-(7-amino-6H-1,4-diazepin-5-yl)-3H-indol-3-yl]acetonitrile is N#CCC1C(C2=NC=CN=C(N)C2)=Nc2ccccc21.
What is the InChIKey of 2-[2-(7-amino-6H-1,4-diazepin-5-yl)-3H-indol-3-yl]acetonitrile?
The InChIKey is OCNNFXPNECNXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5/c16-6-5-11-10-3-1-2-4-12(10)20-15(11)13-9-14(17)19-8-7-18-13/h1-4,7-8,11H,5,9H2,(H2,17,19).
What are the key properties of 2-[2-(7-amino-6H-1,4-diazepin-5-yl)-3H-indol-3-yl]acetonitrile?
2-[2-(7-amino-6H-1,4-diazepin-5-yl)-3H-indol-3-yl]acetonitrile has a molecular weight of 263.30 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(7-amino-6H-1,4-diazepin-5-yl)-3H-indol-3-yl]acetonitrile is sourced from PubChem (CID 142273084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).