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

C23H24BrN5O3 — CID 160779326

IUPAC5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-[2-(3H-pyrrol-5-yl)ethyl]indole-3-carboxamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)NCCC3=CCC=N3)c3cc(Br)ccc32)C1
InChIInChI=1S/C23H24BrN5O3/c1-2-22(31)29-11-17(12-29)27-21(30)14-28-13-19(18-10-15(24)5-6-20(18)28)23(32)26-9-7-16-4-3-8-25-16/h2,4-6,8,10,13,17H,1,3,7,9,11-12,14H2,(H,26,32)(H,27,30)
InChIKeySAJDFAMPTHCADN-UHFFFAOYSA-N
MW498.38 g/mol
LogP2.40
Rot. Bonds8

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

5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-[2-(3H-pyrrol-5-yl)ethyl]indole-3-carboxamide (PubChem CID 160779326) has the molecular formula C23H24BrN5O3 and a molecular weight of 498.38 g/mol. Its IUPAC name is 5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-[2-(3H-pyrrol-5-yl)ethyl]indole-3-carboxamide.

Molecular Properties

Compound Name5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-[2-(3H-pyrrol-5-yl)ethyl]indole-3-carboxamide
PubChem CID160779326
Molecular FormulaC23H24BrN5O3
Molecular Weight498.38 g/mol
Exact Mass497.11
IUPAC Name5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-[2-(3H-pyrrol-5-yl)ethyl]indole-3-carboxamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)NCCC3=CCC=N3)c3cc(Br)ccc32)C1
InChIInChI=1S/C23H24BrN5O3/c1-2-22(31)29-11-17(12-29)27-21(30)14-28-13-19(18-10-15(24)5-6-20(18)28)23(32)26-9-7-16-4-3-8-25-16/h2,4-6,8,10,13,17H,1,3,7,9,11-12,14H2,(H,26,32)(H,27,30)
InChIKeySAJDFAMPTHCADN-UHFFFAOYSA-N
XLogP2.40
TPSA95.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.38
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3H-pyrrol-5-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-(3H-pyrrol-5-yl)ethyl]indole-3-carboxamide (CID 160779326) is 5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-[2-(3H-pyrrol-5-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-(3H-pyrrol-5-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-(3H-pyrrol-5-yl)ethyl]indole-3-carboxamide is C=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)NCCC3=CCC=N3)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-(3H-pyrrol-5-yl)ethyl]indole-3-carboxamide?
The InChIKey is SAJDFAMPTHCADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN5O3/c1-2-22(31)29-11-17(12-29)27-21(30)14-28-13-19(18-10-15(24)5-6-20(18)28)23(32)26-9-7-16-4-3-8-25-16/h2,4-6,8,10,13,17H,1,3,7,9,11-12,14H2,(H,26,32)(H,27,30).
What are the key properties of 5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-[2-(3H-pyrrol-5-yl)ethyl]indole-3-carboxamide?
5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-[2-(3H-pyrrol-5-yl)ethyl]indole-3-carboxamide has a molecular weight of 498.38 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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-(3H-pyrrol-5-yl)ethyl]indole-3-carboxamide is sourced from PubChem (CID 160779326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).