5-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide

C27H29BrN4O4 — CID 146630423

IUPAC5-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)NCCOc3c(C)cccc3C)c3cc(Br)ccc32)C1
InChIInChI=1S/C27H29BrN4O4/c1-4-25(34)32-13-20(14-32)30-24(33)16-31-15-22(21-12-19(28)8-9-23(21)31)27(35)29-10-11-36-26-17(2)6-5-7-18(26)3/h4-9,12,15,20H,1,10-11,13-14,16H2,2-3H3,(H,29,35)(H,30,33)
InChIKeySGQSERVAWXGVQF-UHFFFAOYSA-N
MW553.46 g/mol
LogP3.34
Rot. Bonds9

About 5-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide

5-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide (PubChem CID 146630423) has the molecular formula C27H29BrN4O4 and a molecular weight of 553.46 g/mol. Its IUPAC name is 5-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide
PubChem CID146630423
Molecular FormulaC27H29BrN4O4
Molecular Weight553.46 g/mol
Exact Mass552.14
IUPAC Name5-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)NCCOc3c(C)cccc3C)c3cc(Br)ccc32)C1
InChIInChI=1S/C27H29BrN4O4/c1-4-25(34)32-13-20(14-32)30-24(33)16-31-15-22(21-12-19(28)8-9-23(21)31)27(35)29-10-11-36-26-17(2)6-5-7-18(26)3/h4-9,12,15,20H,1,10-11,13-14,16H2,2-3H3,(H,29,35)(H,30,33)
InChIKeySGQSERVAWXGVQF-UHFFFAOYSA-N
XLogP3.34
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.46
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide?
The IUPAC name of 5-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide (CID 146630423) is 5-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide?
The canonical SMILES for 5-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]-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)NCCOc3c(C)cccc3C)c3cc(Br)ccc32)C1.
What is the InChIKey of 5-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide?
The InChIKey is SGQSERVAWXGVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN4O4/c1-4-25(34)32-13-20(14-32)30-24(33)16-31-15-22(21-12-19(28)8-9-23(21)31)27(35)29-10-11-36-26-17(2)6-5-7-18(26)3/h4-9,12,15,20H,1,10-11,13-14,16H2,2-3H3,(H,29,35)(H,30,33).
What are the key properties of 5-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide?
5-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide has a molecular weight of 553.46 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide is sourced from PubChem (CID 146630423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).