5-bromo-N-[2-(2-methylphenoxy)ethyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide

C26H27BrN4O4 — CID 146630959

IUPAC5-bromo-N-[2-(2-methylphenoxy)ethyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)NCCOc3ccccc3C)c3cc(Br)ccc32)C1
InChIInChI=1S/C26H27BrN4O4/c1-3-25(33)31-13-19(14-31)29-24(32)16-30-15-21(20-12-18(27)8-9-22(20)30)26(34)28-10-11-35-23-7-5-4-6-17(23)2/h3-9,12,15,19H,1,10-11,13-14,16H2,2H3,(H,28,34)(H,29,32)
InChIKeyXWKHXCJPICCXHT-UHFFFAOYSA-N
MW539.43 g/mol
LogP3.03
Rot. Bonds9

About 5-bromo-N-[2-(2-methylphenoxy)ethyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide

5-bromo-N-[2-(2-methylphenoxy)ethyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide (PubChem CID 146630959) has the molecular formula C26H27BrN4O4 and a molecular weight of 539.43 g/mol. Its IUPAC name is 5-bromo-N-[2-(2-methylphenoxy)ethyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-(2-methylphenoxy)ethyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide
PubChem CID146630959
Molecular FormulaC26H27BrN4O4
Molecular Weight539.43 g/mol
Exact Mass538.12
IUPAC Name5-bromo-N-[2-(2-methylphenoxy)ethyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)NCCOc3ccccc3C)c3cc(Br)ccc32)C1
InChIInChI=1S/C26H27BrN4O4/c1-3-25(33)31-13-19(14-31)29-24(32)16-30-15-21(20-12-18(27)8-9-22(20)30)26(34)28-10-11-35-23-7-5-4-6-17(23)2/h3-9,12,15,19H,1,10-11,13-14,16H2,2H3,(H,28,34)(H,29,32)
InChIKeyXWKHXCJPICCXHT-UHFFFAOYSA-N
XLogP3.03
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.43
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(2-methylphenoxy)ethyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide?
The IUPAC name of 5-bromo-N-[2-(2-methylphenoxy)ethyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide (CID 146630959) is 5-bromo-N-[2-(2-methylphenoxy)ethyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-(2-methylphenoxy)ethyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide?
The canonical SMILES for 5-bromo-N-[2-(2-methylphenoxy)ethyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide is C=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)NCCOc3ccccc3C)c3cc(Br)ccc32)C1.
What is the InChIKey of 5-bromo-N-[2-(2-methylphenoxy)ethyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide?
The InChIKey is XWKHXCJPICCXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN4O4/c1-3-25(33)31-13-19(14-31)29-24(32)16-30-15-21(20-12-18(27)8-9-22(20)30)26(34)28-10-11-35-23-7-5-4-6-17(23)2/h3-9,12,15,19H,1,10-11,13-14,16H2,2H3,(H,28,34)(H,29,32).
What are the key properties of 5-bromo-N-[2-(2-methylphenoxy)ethyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide?
5-bromo-N-[2-(2-methylphenoxy)ethyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide has a molecular weight of 539.43 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(2-methylphenoxy)ethyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide is sourced from PubChem (CID 146630959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).