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

C22H22BrN5O3S — CID 146630838

IUPAC5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-[2-(1,3-thiazol-2-yl)ethyl]indole-3-carboxamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)NCCc3nccs3)c3cc(Br)ccc32)C1
InChIInChI=1S/C22H22BrN5O3S/c1-2-21(30)28-10-15(11-28)26-19(29)13-27-12-17(16-9-14(23)3-4-18(16)27)22(31)25-6-5-20-24-7-8-32-20/h2-4,7-9,12,15H,1,5-6,10-11,13H2,(H,25,31)(H,26,29)
InChIKeyPZPFRPFLZVTJQI-UHFFFAOYSA-N
MW516.42 g/mol
LogP2.35
Rot. Bonds8

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

5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-[2-(1,3-thiazol-2-yl)ethyl]indole-3-carboxamide (PubChem CID 146630838) has the molecular formula C22H22BrN5O3S and a molecular weight of 516.42 g/mol. Its IUPAC name is 5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-[2-(1,3-thiazol-2-yl)ethyl]indole-3-carboxamide.

Molecular Properties

Compound Name5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-[2-(1,3-thiazol-2-yl)ethyl]indole-3-carboxamide
PubChem CID146630838
Molecular FormulaC22H22BrN5O3S
Molecular Weight516.42 g/mol
Exact Mass515.06
IUPAC Name5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-[2-(1,3-thiazol-2-yl)ethyl]indole-3-carboxamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)NCCc3nccs3)c3cc(Br)ccc32)C1
InChIInChI=1S/C22H22BrN5O3S/c1-2-21(30)28-10-15(11-28)26-19(29)13-27-12-17(16-9-14(23)3-4-18(16)27)22(31)25-6-5-20-24-7-8-32-20/h2-4,7-9,12,15H,1,5-6,10-11,13H2,(H,25,31)(H,26,29)
InChIKeyPZPFRPFLZVTJQI-UHFFFAOYSA-N
XLogP2.35
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.42
LogP ≤ 52.35
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-(1,3-thiazol-2-yl)ethyl]indole-3-carboxamide?
The IUPAC name of 5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-[2-(1,3-thiazol-2-yl)ethyl]indole-3-carboxamide (CID 146630838) is 5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-[2-(1,3-thiazol-2-yl)ethyl]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-(1,3-thiazol-2-yl)ethyl]indole-3-carboxamide?
The canonical SMILES for 5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-[2-(1,3-thiazol-2-yl)ethyl]indole-3-carboxamide is C=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)NCCc3nccs3)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-(1,3-thiazol-2-yl)ethyl]indole-3-carboxamide?
The InChIKey is PZPFRPFLZVTJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN5O3S/c1-2-21(30)28-10-15(11-28)26-19(29)13-27-12-17(16-9-14(23)3-4-18(16)27)22(31)25-6-5-20-24-7-8-32-20/h2-4,7-9,12,15H,1,5-6,10-11,13H2,(H,25,31)(H,26,29).
What are the key properties of 5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-[2-(1,3-thiazol-2-yl)ethyl]indole-3-carboxamide?
5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-[2-(1,3-thiazol-2-yl)ethyl]indole-3-carboxamide has a molecular weight of 516.42 g/mol, XLogP of 2.35, 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-(1,3-thiazol-2-yl)ethyl]indole-3-carboxamide is sourced from PubChem (CID 146630838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).