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

C16H15BrClN3O2 — CID 146630713

IUPAC2-(5-bromo-3-chloroindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2cc(Cl)c3cc(Br)ccc32)C1
InChIInChI=1S/C16H15BrClN3O2/c1-2-16(23)21-6-11(7-21)19-15(22)9-20-8-13(18)12-5-10(17)3-4-14(12)20/h2-5,8,11H,1,6-7,9H2,(H,19,22)
InChIKeyMQXOZSCNPCFYGJ-UHFFFAOYSA-N
MW396.67 g/mol
LogP2.57
Rot. Bonds4

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

2-(5-bromo-3-chloroindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide (PubChem CID 146630713) has the molecular formula C16H15BrClN3O2 and a molecular weight of 396.67 g/mol. Its IUPAC name is 2-(5-bromo-3-chloroindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide.

Molecular Properties

Compound Name2-(5-bromo-3-chloroindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide
PubChem CID146630713
Molecular FormulaC16H15BrClN3O2
Molecular Weight396.67 g/mol
Exact Mass395.00
IUPAC Name2-(5-bromo-3-chloroindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2cc(Cl)c3cc(Br)ccc32)C1
InChIInChI=1S/C16H15BrClN3O2/c1-2-16(23)21-6-11(7-21)19-15(22)9-20-8-13(18)12-5-10(17)3-4-14(12)20/h2-5,8,11H,1,6-7,9H2,(H,19,22)
InChIKeyMQXOZSCNPCFYGJ-UHFFFAOYSA-N
XLogP2.57
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.67
LogP ≤ 52.57
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-3-chloroindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The IUPAC name of 2-(5-bromo-3-chloroindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide (CID 146630713) is 2-(5-bromo-3-chloroindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide.
What is the SMILES notation for 2-(5-bromo-3-chloroindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The canonical SMILES for 2-(5-bromo-3-chloroindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide is C=CC(=O)N1CC(NC(=O)Cn2cc(Cl)c3cc(Br)ccc32)C1.
What is the InChIKey of 2-(5-bromo-3-chloroindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The InChIKey is MQXOZSCNPCFYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClN3O2/c1-2-16(23)21-6-11(7-21)19-15(22)9-20-8-13(18)12-5-10(17)3-4-14(12)20/h2-5,8,11H,1,6-7,9H2,(H,19,22).
What are the key properties of 2-(5-bromo-3-chloroindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
2-(5-bromo-3-chloroindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide has a molecular weight of 396.67 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-chloroindol-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide is sourced from PubChem (CID 146630713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).