2-[5-bromo-7-methyl-3-(2-propan-2-ylphenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide

C26H28BrN3O2 — CID 146630501

IUPAC2-[5-bromo-7-methyl-3-(2-propan-2-ylphenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2cc(-c3ccccc3C(C)C)c3cc(Br)cc(C)c32)C1
InChIInChI=1S/C26H28BrN3O2/c1-5-25(32)29-12-19(13-29)28-24(31)15-30-14-23(21-9-7-6-8-20(21)16(2)3)22-11-18(27)10-17(4)26(22)30/h5-11,14,16,19H,1,12-13,15H2,2-4H3,(H,28,31)
InChIKeyDGKAMXYBHONVCX-UHFFFAOYSA-N
MW494.43 g/mol
LogP5.02
Rot. Bonds6

About 2-[5-bromo-7-methyl-3-(2-propan-2-ylphenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide

2-[5-bromo-7-methyl-3-(2-propan-2-ylphenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide (PubChem CID 146630501) has the molecular formula C26H28BrN3O2 and a molecular weight of 494.43 g/mol. Its IUPAC name is 2-[5-bromo-7-methyl-3-(2-propan-2-ylphenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide.

Molecular Properties

Compound Name2-[5-bromo-7-methyl-3-(2-propan-2-ylphenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
PubChem CID146630501
Molecular FormulaC26H28BrN3O2
Molecular Weight494.43 g/mol
Exact Mass493.14
IUPAC Name2-[5-bromo-7-methyl-3-(2-propan-2-ylphenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2cc(-c3ccccc3C(C)C)c3cc(Br)cc(C)c32)C1
InChIInChI=1S/C26H28BrN3O2/c1-5-25(32)29-12-19(13-29)28-24(31)15-30-14-23(21-9-7-6-8-20(21)16(2)3)22-11-18(27)10-17(4)26(22)30/h5-11,14,16,19H,1,12-13,15H2,2-4H3,(H,28,31)
InChIKeyDGKAMXYBHONVCX-UHFFFAOYSA-N
XLogP5.02
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.43
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-7-methyl-3-(2-propan-2-ylphenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The IUPAC name of 2-[5-bromo-7-methyl-3-(2-propan-2-ylphenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide (CID 146630501) is 2-[5-bromo-7-methyl-3-(2-propan-2-ylphenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide.
What is the SMILES notation for 2-[5-bromo-7-methyl-3-(2-propan-2-ylphenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The canonical SMILES for 2-[5-bromo-7-methyl-3-(2-propan-2-ylphenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide is C=CC(=O)N1CC(NC(=O)Cn2cc(-c3ccccc3C(C)C)c3cc(Br)cc(C)c32)C1.
What is the InChIKey of 2-[5-bromo-7-methyl-3-(2-propan-2-ylphenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The InChIKey is DGKAMXYBHONVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN3O2/c1-5-25(32)29-12-19(13-29)28-24(31)15-30-14-23(21-9-7-6-8-20(21)16(2)3)22-11-18(27)10-17(4)26(22)30/h5-11,14,16,19H,1,12-13,15H2,2-4H3,(H,28,31).
What are the key properties of 2-[5-bromo-7-methyl-3-(2-propan-2-ylphenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
2-[5-bromo-7-methyl-3-(2-propan-2-ylphenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide has a molecular weight of 494.43 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-7-methyl-3-(2-propan-2-ylphenyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide is sourced from PubChem (CID 146630501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).