2-(5-bromo-3-iodoindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide

C17H17BrIN3O2 — CID 146631238

IUPAC2-(5-bromo-3-iodoindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide
SMILESC=CC(=O)N1CC(N(C)C(=O)Cn2cc(I)c3cc(Br)ccc32)C1
InChIInChI=1S/C17H17BrIN3O2/c1-3-16(23)22-7-12(8-22)20(2)17(24)10-21-9-14(19)13-6-11(18)4-5-15(13)21/h3-6,9,12H,1,7-8,10H2,2H3
InChIKeyHVQIMYHDDPWASD-UHFFFAOYSA-N
MW502.15 g/mol
LogP2.86
Rot. Bonds4

About 2-(5-bromo-3-iodoindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide

2-(5-bromo-3-iodoindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide (PubChem CID 146631238) has the molecular formula C17H17BrIN3O2 and a molecular weight of 502.15 g/mol. Its IUPAC name is 2-(5-bromo-3-iodoindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide.

Molecular Properties

Compound Name2-(5-bromo-3-iodoindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide
PubChem CID146631238
Molecular FormulaC17H17BrIN3O2
Molecular Weight502.15 g/mol
Exact Mass500.95
IUPAC Name2-(5-bromo-3-iodoindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide
SMILESC=CC(=O)N1CC(N(C)C(=O)Cn2cc(I)c3cc(Br)ccc32)C1
InChIInChI=1S/C17H17BrIN3O2/c1-3-16(23)22-7-12(8-22)20(2)17(24)10-21-9-14(19)13-6-11(18)4-5-15(13)21/h3-6,9,12H,1,7-8,10H2,2H3
InChIKeyHVQIMYHDDPWASD-UHFFFAOYSA-N
XLogP2.86
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.15
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-iodoindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The IUPAC name of 2-(5-bromo-3-iodoindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide (CID 146631238) is 2-(5-bromo-3-iodoindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide.
What is the SMILES notation for 2-(5-bromo-3-iodoindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The canonical SMILES for 2-(5-bromo-3-iodoindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide is C=CC(=O)N1CC(N(C)C(=O)Cn2cc(I)c3cc(Br)ccc32)C1.
What is the InChIKey of 2-(5-bromo-3-iodoindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The InChIKey is HVQIMYHDDPWASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrIN3O2/c1-3-16(23)22-7-12(8-22)20(2)17(24)10-21-9-14(19)13-6-11(18)4-5-15(13)21/h3-6,9,12H,1,7-8,10H2,2H3.
What are the key properties of 2-(5-bromo-3-iodoindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
2-(5-bromo-3-iodoindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide has a molecular weight of 502.15 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-iodoindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide is sourced from PubChem (CID 146631238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).