5-(2-tert-butyl-1H-indol-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

C20H28N6 — CID 169374981

IUPAC5-(2-tert-butyl-1H-indol-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESCC(C)(C)c1cc2cc(N3C(N)=NC(N)=NC34CCCCC4)ccc2[nH]1
InChIInChI=1S/C20H28N6/c1-19(2,3)16-12-13-11-14(7-8-15(13)23-16)26-18(22)24-17(21)25-20(26)9-5-4-6-10-20/h7-8,11-12,23H,4-6,9-10H2,1-3H3,(H4,21,22,24,25)
InChIKeyZLJGUAWNKRZNAT-UHFFFAOYSA-N
MW352.49 g/mol
LogP3.58
Rot. Bonds1

About 5-(2-tert-butyl-1H-indol-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

5-(2-tert-butyl-1H-indol-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169374981) has the molecular formula C20H28N6 and a molecular weight of 352.49 g/mol. Its IUPAC name is 5-(2-tert-butyl-1H-indol-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-(2-tert-butyl-1H-indol-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169374981
Molecular FormulaC20H28N6
Molecular Weight352.49 g/mol
Exact Mass352.24
IUPAC Name5-(2-tert-butyl-1H-indol-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESCC(C)(C)c1cc2cc(N3C(N)=NC(N)=NC34CCCCC4)ccc2[nH]1
InChIInChI=1S/C20H28N6/c1-19(2,3)16-12-13-11-14(7-8-15(13)23-16)26-18(22)24-17(21)25-20(26)9-5-4-6-10-20/h7-8,11-12,23H,4-6,9-10H2,1-3H3,(H4,21,22,24,25)
InChIKeyZLJGUAWNKRZNAT-UHFFFAOYSA-N
XLogP3.58
TPSA95.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-tert-butyl-1H-indol-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-(2-tert-butyl-1H-indol-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169374981) is 5-(2-tert-butyl-1H-indol-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-(2-tert-butyl-1H-indol-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-(2-tert-butyl-1H-indol-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is CC(C)(C)c1cc2cc(N3C(N)=NC(N)=NC34CCCCC4)ccc2[nH]1.
What is the InChIKey of 5-(2-tert-butyl-1H-indol-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is ZLJGUAWNKRZNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6/c1-19(2,3)16-12-13-11-14(7-8-15(13)23-16)26-18(22)24-17(21)25-20(26)9-5-4-6-10-20/h7-8,11-12,23H,4-6,9-10H2,1-3H3,(H4,21,22,24,25).
What are the key properties of 5-(2-tert-butyl-1H-indol-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-(2-tert-butyl-1H-indol-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 352.49 g/mol, XLogP of 3.58, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-tert-butyl-1H-indol-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169374981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).