2-[1-(6-bromo-2-methylindazole-3-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C20H19BrN4O3 — CID 86265375

IUPAC2-[1-(6-bromo-2-methylindazole-3-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCn1nc2cc(Br)ccc2c1C(=O)N1CC(N2C(=O)C3CC=CCC3C2=O)C1
InChIInChI=1S/C20H19BrN4O3/c1-23-17(15-7-6-11(21)8-16(15)22-23)20(28)24-9-12(10-24)25-18(26)13-4-2-3-5-14(13)19(25)27/h2-3,6-8,12-14H,4-5,9-10H2,1H3
InChIKeyCZPNPZUZCSIYMB-UHFFFAOYSA-N
MW443.30 g/mol
LogP2.11
Rot. Bonds2

About 2-[1-(6-bromo-2-methylindazole-3-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[1-(6-bromo-2-methylindazole-3-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 86265375) has the molecular formula C20H19BrN4O3 and a molecular weight of 443.30 g/mol. Its IUPAC name is 2-[1-(6-bromo-2-methylindazole-3-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(6-bromo-2-methylindazole-3-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID86265375
Molecular FormulaC20H19BrN4O3
Molecular Weight443.30 g/mol
Exact Mass442.06
IUPAC Name2-[1-(6-bromo-2-methylindazole-3-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCn1nc2cc(Br)ccc2c1C(=O)N1CC(N2C(=O)C3CC=CCC3C2=O)C1
InChIInChI=1S/C20H19BrN4O3/c1-23-17(15-7-6-11(21)8-16(15)22-23)20(28)24-9-12(10-24)25-18(26)13-4-2-3-5-14(13)19(25)27/h2-3,6-8,12-14H,4-5,9-10H2,1H3
InChIKeyCZPNPZUZCSIYMB-UHFFFAOYSA-N
XLogP2.11
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.30
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-bromo-2-methylindazole-3-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[1-(6-bromo-2-methylindazole-3-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 86265375) is 2-[1-(6-bromo-2-methylindazole-3-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[1-(6-bromo-2-methylindazole-3-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[1-(6-bromo-2-methylindazole-3-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Cn1nc2cc(Br)ccc2c1C(=O)N1CC(N2C(=O)C3CC=CCC3C2=O)C1.
What is the InChIKey of 2-[1-(6-bromo-2-methylindazole-3-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is CZPNPZUZCSIYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O3/c1-23-17(15-7-6-11(21)8-16(15)22-23)20(28)24-9-12(10-24)25-18(26)13-4-2-3-5-14(13)19(25)27/h2-3,6-8,12-14H,4-5,9-10H2,1H3.
What are the key properties of 2-[1-(6-bromo-2-methylindazole-3-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[1-(6-bromo-2-methylindazole-3-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 443.30 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-bromo-2-methylindazole-3-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 86265375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).