3-methylidene-5-(4-propan-2-ylphenyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindole

C28H29N5 — CID 153387122

IUPAC3-methylidene-5-(4-propan-2-ylphenyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindole
SMILESC=C1c2cc(-c3ccc(C(C)C)cc3)ccc2CN1c1cccc(-c2nncn2C(C)C)n1
InChIInChI=1S/C28H29N5/c1-18(2)21-9-11-22(12-10-21)23-13-14-24-16-32(20(5)25(24)15-23)27-8-6-7-26(30-27)28-31-29-17-33(28)19(3)4/h6-15,17-19H,5,16H2,1-4H3
InChIKeyGWAYFRRAVHTCML-UHFFFAOYSA-N
MW435.58 g/mol
LogP6.70
Rot. Bonds5

About 3-methylidene-5-(4-propan-2-ylphenyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindole

3-methylidene-5-(4-propan-2-ylphenyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindole (PubChem CID 153387122) has the molecular formula C28H29N5 and a molecular weight of 435.58 g/mol. Its IUPAC name is 3-methylidene-5-(4-propan-2-ylphenyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindole.

Molecular Properties

Compound Name3-methylidene-5-(4-propan-2-ylphenyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindole
PubChem CID153387122
Molecular FormulaC28H29N5
Molecular Weight435.58 g/mol
Exact Mass435.24
IUPAC Name3-methylidene-5-(4-propan-2-ylphenyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindole
SMILESC=C1c2cc(-c3ccc(C(C)C)cc3)ccc2CN1c1cccc(-c2nncn2C(C)C)n1
InChIInChI=1S/C28H29N5/c1-18(2)21-9-11-22(12-10-21)23-13-14-24-16-32(20(5)25(24)15-23)27-8-6-7-26(30-27)28-31-29-17-33(28)19(3)4/h6-15,17-19H,5,16H2,1-4H3
InChIKeyGWAYFRRAVHTCML-UHFFFAOYSA-N
XLogP6.70
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.58
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methylidene-5-(4-propan-2-ylphenyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindole?
The IUPAC name of 3-methylidene-5-(4-propan-2-ylphenyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindole (CID 153387122) is 3-methylidene-5-(4-propan-2-ylphenyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindole.
What is the SMILES notation for 3-methylidene-5-(4-propan-2-ylphenyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindole?
The canonical SMILES for 3-methylidene-5-(4-propan-2-ylphenyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindole is C=C1c2cc(-c3ccc(C(C)C)cc3)ccc2CN1c1cccc(-c2nncn2C(C)C)n1.
What is the InChIKey of 3-methylidene-5-(4-propan-2-ylphenyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindole?
The InChIKey is GWAYFRRAVHTCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5/c1-18(2)21-9-11-22(12-10-21)23-13-14-24-16-32(20(5)25(24)15-23)27-8-6-7-26(30-27)28-31-29-17-33(28)19(3)4/h6-15,17-19H,5,16H2,1-4H3.
What are the key properties of 3-methylidene-5-(4-propan-2-ylphenyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindole?
3-methylidene-5-(4-propan-2-ylphenyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindole has a molecular weight of 435.58 g/mol, XLogP of 6.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-5-(4-propan-2-ylphenyl)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindole is sourced from PubChem (CID 153387122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).