2-(2H-tetrazol-5-yl)-3-[(1,3,3-trimethyl-2-oxoindol-5-yl)amino]prop-2-enenitrile

C15H15N7O — CID 169346410

IUPAC2-(2H-tetrazol-5-yl)-3-[(1,3,3-trimethyl-2-oxoindol-5-yl)amino]prop-2-enenitrile
SMILESCN1C(=O)C(C)(C)c2cc(NC=C(C#N)c3nn[nH]n3)ccc21
InChIInChI=1S/C15H15N7O/c1-15(2)11-6-10(4-5-12(11)22(3)14(15)23)17-8-9(7-16)13-18-20-21-19-13/h4-6,8,17H,1-3H3,(H,18,19,20,21)
InChIKeyGYHURAIHRMJXRC-UHFFFAOYSA-N
MW309.33 g/mol
LogP1.43
Rot. Bonds3

About 2-(2H-tetrazol-5-yl)-3-[(1,3,3-trimethyl-2-oxoindol-5-yl)amino]prop-2-enenitrile

2-(2H-tetrazol-5-yl)-3-[(1,3,3-trimethyl-2-oxoindol-5-yl)amino]prop-2-enenitrile (PubChem CID 169346410) has the molecular formula C15H15N7O and a molecular weight of 309.33 g/mol. Its IUPAC name is 2-(2H-tetrazol-5-yl)-3-[(1,3,3-trimethyl-2-oxoindol-5-yl)amino]prop-2-enenitrile.

Molecular Properties

Compound Name2-(2H-tetrazol-5-yl)-3-[(1,3,3-trimethyl-2-oxoindol-5-yl)amino]prop-2-enenitrile
PubChem CID169346410
Molecular FormulaC15H15N7O
Molecular Weight309.33 g/mol
Exact Mass309.13
IUPAC Name2-(2H-tetrazol-5-yl)-3-[(1,3,3-trimethyl-2-oxoindol-5-yl)amino]prop-2-enenitrile
SMILESCN1C(=O)C(C)(C)c2cc(NC=C(C#N)c3nn[nH]n3)ccc21
InChIInChI=1S/C15H15N7O/c1-15(2)11-6-10(4-5-12(11)22(3)14(15)23)17-8-9(7-16)13-18-20-21-19-13/h4-6,8,17H,1-3H3,(H,18,19,20,21)
InChIKeyGYHURAIHRMJXRC-UHFFFAOYSA-N
XLogP1.43
TPSA110.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(6-fluoro-1-oxo-2,3-dihydroisoindol-4-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343700
2-(2H-tetrazol-5-yl)-3-[[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]amino]prop-2-enenitrile
CID 169345353
3-[(7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346001
3-[(5-fluoro-2-oxo-1,3-dihydroindol-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346179
2-[4-(n-Methylamino)-3-amino-phenyl]-2-methyl-3-(1h-tetrazol-5-yl)-1-pyrrolidino-propan-1-one
CID 18188184
N-[3-(2H-tetrazol-5-yl)propyl]-2-(3,3,5-trimethyl-2-oxoindol-1-yl)acetamide
CID 170586790
2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(2H-tetrazol-5-ylmethyl)acetamide
CID 56873647
(2Z)-2-(1-methyl-5-nitro-2-oxoindol-3-ylidene)-2-(2H-tetrazol-5-yl)acetonitrile
CID 57326422
(2S)-N-[1-(2H-tetrazol-5-yl)ethyl]-2,3-dihydro-1H-indole-2-carboxamide
CID 61855029
N-[1-(2H-tetrazol-5-yl)ethyl]-2,3-dihydro-1H-indole-2-carboxamide
CID 76924306
N-[1-(2H-tetrazol-5-yl)ethyl]-2,3-dihydro-1H-indole-3-carboxamide
CID 80566273
N-(2H-tetrazol-5-ylmethyl)-2,3-dihydro-1H-indole-3-carboxamide
CID 80566296

Frequently Asked Questions

What is the IUPAC name of 2-(2H-tetrazol-5-yl)-3-[(1,3,3-trimethyl-2-oxoindol-5-yl)amino]prop-2-enenitrile?
The IUPAC name of 2-(2H-tetrazol-5-yl)-3-[(1,3,3-trimethyl-2-oxoindol-5-yl)amino]prop-2-enenitrile (CID 169346410) is 2-(2H-tetrazol-5-yl)-3-[(1,3,3-trimethyl-2-oxoindol-5-yl)amino]prop-2-enenitrile.
What is the SMILES notation for 2-(2H-tetrazol-5-yl)-3-[(1,3,3-trimethyl-2-oxoindol-5-yl)amino]prop-2-enenitrile?
The canonical SMILES for 2-(2H-tetrazol-5-yl)-3-[(1,3,3-trimethyl-2-oxoindol-5-yl)amino]prop-2-enenitrile is CN1C(=O)C(C)(C)c2cc(NC=C(C#N)c3nn[nH]n3)ccc21.
What is the InChIKey of 2-(2H-tetrazol-5-yl)-3-[(1,3,3-trimethyl-2-oxoindol-5-yl)amino]prop-2-enenitrile?
The InChIKey is GYHURAIHRMJXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N7O/c1-15(2)11-6-10(4-5-12(11)22(3)14(15)23)17-8-9(7-16)13-18-20-21-19-13/h4-6,8,17H,1-3H3,(H,18,19,20,21).
What are the key properties of 2-(2H-tetrazol-5-yl)-3-[(1,3,3-trimethyl-2-oxoindol-5-yl)amino]prop-2-enenitrile?
2-(2H-tetrazol-5-yl)-3-[(1,3,3-trimethyl-2-oxoindol-5-yl)amino]prop-2-enenitrile has a molecular weight of 309.33 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-tetrazol-5-yl)-3-[(1,3,3-trimethyl-2-oxoindol-5-yl)amino]prop-2-enenitrile is sourced from PubChem (CID 169346410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).