(3E)-1-(5-tert-butyltetrazol-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one

C19H25N5O — CID 134041669

IUPAC(3E)-1-(5-tert-butyltetrazol-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
SMILESCN1/C(=C/C(=O)Cn2nnnc2C(C)(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C19H25N5O/c1-18(2,3)17-20-21-22-24(17)12-13(25)11-16-19(4,5)14-9-7-8-10-15(14)23(16)6/h7-11H,12H2,1-6H3/b16-11+
InChIKeySKTLTQQQTHZWIS-LFIBNONCSA-N
MW339.44 g/mol
LogP2.85
Rot. Bonds3

About (3E)-1-(5-tert-butyltetrazol-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one

(3E)-1-(5-tert-butyltetrazol-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (PubChem CID 134041669) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is (3E)-1-(5-tert-butyltetrazol-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.

Molecular Properties

Compound Name(3E)-1-(5-tert-butyltetrazol-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
PubChem CID134041669
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC Name(3E)-1-(5-tert-butyltetrazol-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
SMILESCN1/C(=C/C(=O)Cn2nnnc2C(C)(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C19H25N5O/c1-18(2,3)17-20-21-22-24(17)12-13(25)11-16-19(4,5)14-9-7-8-10-15(14)23(16)6/h7-11H,12H2,1-6H3/b16-11+
InChIKeySKTLTQQQTHZWIS-LFIBNONCSA-N
XLogP2.85
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3Z)-1-[4-(2-phenylethyl)piperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 34943216
3-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]quinazolin-4-one
CID 7774831
(3aS,7aS)-2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98410855
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 1H-indole-3-carboxylate
CID 7492880
ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 3275142
1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 3432568
2-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylbenzoic acid
CID 2341500
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] benzoate
CID 2355569
(3Z)-1-(2-methylpyridin-1-ium-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one chloride
CID 15945178
(5R)-5-(4-chlorophenyl)-5-methyl-3-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]imidazolidine-2,4-dione
CID 51872992
3,3-dimethyl-4-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]piperazin-2-one
CID 56542596
(3E)-1-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 98555600

Frequently Asked Questions

What is the IUPAC name of (3E)-1-(5-tert-butyltetrazol-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The IUPAC name of (3E)-1-(5-tert-butyltetrazol-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (CID 134041669) is (3E)-1-(5-tert-butyltetrazol-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.
What is the SMILES notation for (3E)-1-(5-tert-butyltetrazol-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The canonical SMILES for (3E)-1-(5-tert-butyltetrazol-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is CN1/C(=C/C(=O)Cn2nnnc2C(C)(C)C)C(C)(C)c2ccccc21.
What is the InChIKey of (3E)-1-(5-tert-butyltetrazol-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The InChIKey is SKTLTQQQTHZWIS-LFIBNONCSA-N. The full InChI is InChI=1S/C19H25N5O/c1-18(2,3)17-20-21-22-24(17)12-13(25)11-16-19(4,5)14-9-7-8-10-15(14)23(16)6/h7-11H,12H2,1-6H3/b16-11+.
What are the key properties of (3E)-1-(5-tert-butyltetrazol-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
(3E)-1-(5-tert-butyltetrazol-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one has a molecular weight of 339.44 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(5-tert-butyltetrazol-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is sourced from PubChem (CID 134041669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).