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

C25H25BrN4O3 — CID 146630701

IUPAC5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-(2-phenylethyl)indole-3-carboxamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)NCCc3ccccc3)c3cc(Br)ccc32)C1
InChIInChI=1S/C25H25BrN4O3/c1-2-24(32)30-13-19(14-30)28-23(31)16-29-15-21(20-12-18(26)8-9-22(20)29)25(33)27-11-10-17-6-4-3-5-7-17/h2-9,12,15,19H,1,10-11,13-14,16H2,(H,27,33)(H,28,31)
InChIKeyQAXDYQOOCFBWTN-UHFFFAOYSA-N
MW509.40 g/mol
LogP2.89
Rot. Bonds8

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

5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-(2-phenylethyl)indole-3-carboxamide (PubChem CID 146630701) has the molecular formula C25H25BrN4O3 and a molecular weight of 509.40 g/mol. Its IUPAC name is 5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-(2-phenylethyl)indole-3-carboxamide.

Molecular Properties

Compound Name5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-(2-phenylethyl)indole-3-carboxamide
PubChem CID146630701
Molecular FormulaC25H25BrN4O3
Molecular Weight509.40 g/mol
Exact Mass508.11
IUPAC Name5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-(2-phenylethyl)indole-3-carboxamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)NCCc3ccccc3)c3cc(Br)ccc32)C1
InChIInChI=1S/C25H25BrN4O3/c1-2-24(32)30-13-19(14-30)28-23(31)16-29-15-21(20-12-18(26)8-9-22(20)29)25(33)27-11-10-17-6-4-3-5-7-17/h2-9,12,15,19H,1,10-11,13-14,16H2,(H,27,33)(H,28,31)
InChIKeyQAXDYQOOCFBWTN-UHFFFAOYSA-N
XLogP2.89
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.40
LogP ≤ 52.89
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 5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-(2-phenylethyl)indole-3-carboxamide?
The IUPAC name of 5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-(2-phenylethyl)indole-3-carboxamide (CID 146630701) is 5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-(2-phenylethyl)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-phenylethyl)indole-3-carboxamide?
The canonical SMILES for 5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-(2-phenylethyl)indole-3-carboxamide is C=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)NCCc3ccccc3)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-phenylethyl)indole-3-carboxamide?
The InChIKey is QAXDYQOOCFBWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN4O3/c1-2-24(32)30-13-19(14-30)28-23(31)16-29-15-21(20-12-18(26)8-9-22(20)29)25(33)27-11-10-17-6-4-3-5-7-17/h2-9,12,15,19H,1,10-11,13-14,16H2,(H,27,33)(H,28,31).
What are the key properties of 5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-(2-phenylethyl)indole-3-carboxamide?
5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-(2-phenylethyl)indole-3-carboxamide has a molecular weight of 509.40 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 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-phenylethyl)indole-3-carboxamide is sourced from PubChem (CID 146630701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).