2-[5-bromo-3-(6-methyl-1H-indazol-7-yl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide

C24H22BrN5O2 — CID 146630449

IUPAC2-[5-bromo-3-(6-methyl-1H-indazol-7-yl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2cc(-c3c(C)ccc4cn[nH]c34)c3cc(Br)ccc32)C1
InChIInChI=1S/C24H22BrN5O2/c1-3-22(32)30-10-17(11-30)27-21(31)13-29-12-19(18-8-16(25)6-7-20(18)29)23-14(2)4-5-15-9-26-28-24(15)23/h3-9,12,17H,1,10-11,13H2,2H3,(H,26,28)(H,27,31)
InChIKeyXSCSOMYIACGQFS-UHFFFAOYSA-N
MW492.38 g/mol
LogP3.77
Rot. Bonds5

About 2-[5-bromo-3-(6-methyl-1H-indazol-7-yl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide

2-[5-bromo-3-(6-methyl-1H-indazol-7-yl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide (PubChem CID 146630449) has the molecular formula C24H22BrN5O2 and a molecular weight of 492.38 g/mol. Its IUPAC name is 2-[5-bromo-3-(6-methyl-1H-indazol-7-yl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide.

Molecular Properties

Compound Name2-[5-bromo-3-(6-methyl-1H-indazol-7-yl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
PubChem CID146630449
Molecular FormulaC24H22BrN5O2
Molecular Weight492.38 g/mol
Exact Mass491.10
IUPAC Name2-[5-bromo-3-(6-methyl-1H-indazol-7-yl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2cc(-c3c(C)ccc4cn[nH]c34)c3cc(Br)ccc32)C1
InChIInChI=1S/C24H22BrN5O2/c1-3-22(32)30-10-17(11-30)27-21(31)13-29-12-19(18-8-16(25)6-7-20(18)29)23-14(2)4-5-15-9-26-28-24(15)23/h3-9,12,17H,1,10-11,13H2,2H3,(H,26,28)(H,27,31)
InChIKeyXSCSOMYIACGQFS-UHFFFAOYSA-N
XLogP3.77
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.38
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-3-(6-methyl-1H-indazol-7-yl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The IUPAC name of 2-[5-bromo-3-(6-methyl-1H-indazol-7-yl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide (CID 146630449) is 2-[5-bromo-3-(6-methyl-1H-indazol-7-yl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide.
What is the SMILES notation for 2-[5-bromo-3-(6-methyl-1H-indazol-7-yl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The canonical SMILES for 2-[5-bromo-3-(6-methyl-1H-indazol-7-yl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide is C=CC(=O)N1CC(NC(=O)Cn2cc(-c3c(C)ccc4cn[nH]c34)c3cc(Br)ccc32)C1.
What is the InChIKey of 2-[5-bromo-3-(6-methyl-1H-indazol-7-yl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The InChIKey is XSCSOMYIACGQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN5O2/c1-3-22(32)30-10-17(11-30)27-21(31)13-29-12-19(18-8-16(25)6-7-20(18)29)23-14(2)4-5-15-9-26-28-24(15)23/h3-9,12,17H,1,10-11,13H2,2H3,(H,26,28)(H,27,31).
What are the key properties of 2-[5-bromo-3-(6-methyl-1H-indazol-7-yl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
2-[5-bromo-3-(6-methyl-1H-indazol-7-yl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide has a molecular weight of 492.38 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-3-(6-methyl-1H-indazol-7-yl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide is sourced from PubChem (CID 146630449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).