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

C24H23BrN4O3 — CID 146630732

IUPACN-benzyl-5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)NCc3ccccc3)c3cc(Br)ccc32)C1
InChIInChI=1S/C24H23BrN4O3/c1-2-23(31)29-12-18(13-29)27-22(30)15-28-14-20(19-10-17(25)8-9-21(19)28)24(32)26-11-16-6-4-3-5-7-16/h2-10,14,18H,1,11-13,15H2,(H,26,32)(H,27,30)
InChIKeyUYUICJLVPDAAOJ-UHFFFAOYSA-N
MW495.38 g/mol
LogP2.85
Rot. Bonds7

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

N-benzyl-5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide (PubChem CID 146630732) has the molecular formula C24H23BrN4O3 and a molecular weight of 495.38 g/mol. Its IUPAC name is N-benzyl-5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide
PubChem CID146630732
Molecular FormulaC24H23BrN4O3
Molecular Weight495.38 g/mol
Exact Mass494.10
IUPAC NameN-benzyl-5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)NCc3ccccc3)c3cc(Br)ccc32)C1
InChIInChI=1S/C24H23BrN4O3/c1-2-23(31)29-12-18(13-29)27-22(30)15-28-14-20(19-10-17(25)8-9-21(19)28)24(32)26-11-16-6-4-3-5-7-16/h2-10,14,18H,1,11-13,15H2,(H,26,32)(H,27,30)
InChIKeyUYUICJLVPDAAOJ-UHFFFAOYSA-N
XLogP2.85
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.38
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-benzyl-5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide?
The IUPAC name of N-benzyl-5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide (CID 146630732) is N-benzyl-5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide.
What is the SMILES notation for N-benzyl-5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide?
The canonical SMILES for N-benzyl-5-bromo-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)NCc3ccccc3)c3cc(Br)ccc32)C1.
What is the InChIKey of N-benzyl-5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide?
The InChIKey is UYUICJLVPDAAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN4O3/c1-2-23(31)29-12-18(13-29)27-22(30)15-28-14-20(19-10-17(25)8-9-21(19)28)24(32)26-11-16-6-4-3-5-7-16/h2-10,14,18H,1,11-13,15H2,(H,26,32)(H,27,30).
What are the key properties of N-benzyl-5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide?
N-benzyl-5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide has a molecular weight of 495.38 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide is sourced from PubChem (CID 146630732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).