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

C22H23BrN6O3 — CID 146631228

IUPAC5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-(2-pyrazol-1-ylethyl)indole-3-carboxamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)NCCn3cccn3)c3cc(Br)ccc32)C1
InChIInChI=1S/C22H23BrN6O3/c1-2-21(31)28-11-16(12-28)26-20(30)14-27-13-18(17-10-15(23)4-5-19(17)27)22(32)24-7-9-29-8-3-6-25-29/h2-6,8,10,13,16H,1,7,9,11-12,14H2,(H,24,32)(H,26,30)
InChIKeyVAUZPUVWXJTQEJ-UHFFFAOYSA-N
MW499.37 g/mol
LogP1.54
Rot. Bonds8

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

5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-(2-pyrazol-1-ylethyl)indole-3-carboxamide (PubChem CID 146631228) has the molecular formula C22H23BrN6O3 and a molecular weight of 499.37 g/mol. Its IUPAC name is 5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-(2-pyrazol-1-ylethyl)indole-3-carboxamide.

Molecular Properties

Compound Name5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-(2-pyrazol-1-ylethyl)indole-3-carboxamide
PubChem CID146631228
Molecular FormulaC22H23BrN6O3
Molecular Weight499.37 g/mol
Exact Mass498.10
IUPAC Name5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-(2-pyrazol-1-ylethyl)indole-3-carboxamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)NCCn3cccn3)c3cc(Br)ccc32)C1
InChIInChI=1S/C22H23BrN6O3/c1-2-21(31)28-11-16(12-28)26-20(30)14-27-13-18(17-10-15(23)4-5-19(17)27)22(32)24-7-9-29-8-3-6-25-29/h2-6,8,10,13,16H,1,7,9,11-12,14H2,(H,24,32)(H,26,30)
InChIKeyVAUZPUVWXJTQEJ-UHFFFAOYSA-N
XLogP1.54
TPSA101.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.37
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-(2-pyrazol-1-ylethyl)indole-3-carboxamide?
The IUPAC name of 5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-(2-pyrazol-1-ylethyl)indole-3-carboxamide (CID 146631228) is 5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-(2-pyrazol-1-ylethyl)indole-3-carboxamide.
What is the SMILES notation for 5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-(2-pyrazol-1-ylethyl)indole-3-carboxamide?
The canonical SMILES for 5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-(2-pyrazol-1-ylethyl)indole-3-carboxamide is C=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)NCCn3cccn3)c3cc(Br)ccc32)C1.
What is the InChIKey of 5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-(2-pyrazol-1-ylethyl)indole-3-carboxamide?
The InChIKey is VAUZPUVWXJTQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN6O3/c1-2-21(31)28-11-16(12-28)26-20(30)14-27-13-18(17-10-15(23)4-5-19(17)27)22(32)24-7-9-29-8-3-6-25-29/h2-6,8,10,13,16H,1,7,9,11-12,14H2,(H,24,32)(H,26,30).
What are the key properties of 5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-(2-pyrazol-1-ylethyl)indole-3-carboxamide?
5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-(2-pyrazol-1-ylethyl)indole-3-carboxamide has a molecular weight of 499.37 g/mol, XLogP of 1.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-(2-pyrazol-1-ylethyl)indole-3-carboxamide is sourced from PubChem (CID 146631228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).