2-(9-bromo-3-chloro-6-oxo-7,12-dihydroindolo[3,2-d][1]benzazepin-5-yl)-N-[(3,4-dichlorophenyl)methyl]acetamide

C25H17BrCl3N3O2 — CID 127051857

IUPAC2-(9-bromo-3-chloro-6-oxo-7,12-dihydroindolo[3,2-d][1]benzazepin-5-yl)-N-[(3,4-dichlorophenyl)methyl]acetamide
SMILESO=C(CN1C(=O)Cc2c([nH]c3ccc(Br)cc23)-c2ccc(Cl)cc21)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H17BrCl3N3O2/c26-14-2-6-21-17(8-14)18-10-24(34)32(22-9-15(27)3-4-16(22)25(18)31-21)12-23(33)30-11-13-1-5-19(28)20(29)7-13/h1-9,31H,10-12H2,(H,30,33)
InChIKeyDFBDCDGSLQBRTF-UHFFFAOYSA-N
MW577.69 g/mol
LogP6.76
Rot. Bonds4

About 2-(9-bromo-3-chloro-6-oxo-7,12-dihydroindolo[3,2-d][1]benzazepin-5-yl)-N-[(3,4-dichlorophenyl)methyl]acetamide

2-(9-bromo-3-chloro-6-oxo-7,12-dihydroindolo[3,2-d][1]benzazepin-5-yl)-N-[(3,4-dichlorophenyl)methyl]acetamide (PubChem CID 127051857) has the molecular formula C25H17BrCl3N3O2 and a molecular weight of 577.69 g/mol. Its IUPAC name is 2-(9-bromo-3-chloro-6-oxo-7,12-dihydroindolo[3,2-d][1]benzazepin-5-yl)-N-[(3,4-dichlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(9-bromo-3-chloro-6-oxo-7,12-dihydroindolo[3,2-d][1]benzazepin-5-yl)-N-[(3,4-dichlorophenyl)methyl]acetamide
PubChem CID127051857
Molecular FormulaC25H17BrCl3N3O2
Molecular Weight577.69 g/mol
Exact Mass574.96
IUPAC Name2-(9-bromo-3-chloro-6-oxo-7,12-dihydroindolo[3,2-d][1]benzazepin-5-yl)-N-[(3,4-dichlorophenyl)methyl]acetamide
SMILESO=C(CN1C(=O)Cc2c([nH]c3ccc(Br)cc23)-c2ccc(Cl)cc21)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H17BrCl3N3O2/c26-14-2-6-21-17(8-14)18-10-24(34)32(22-9-15(27)3-4-16(22)25(18)31-21)12-23(33)30-11-13-1-5-19(28)20(29)7-13/h1-9,31H,10-12H2,(H,30,33)
InChIKeyDFBDCDGSLQBRTF-UHFFFAOYSA-N
XLogP6.76
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.69
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(9-bromo-3-chloro-6-oxo-7,12-dihydroindolo[3,2-d][1]benzazepin-5-yl)-N-[(3,4-dichlorophenyl)methyl]acetamide?
The IUPAC name of 2-(9-bromo-3-chloro-6-oxo-7,12-dihydroindolo[3,2-d][1]benzazepin-5-yl)-N-[(3,4-dichlorophenyl)methyl]acetamide (CID 127051857) is 2-(9-bromo-3-chloro-6-oxo-7,12-dihydroindolo[3,2-d][1]benzazepin-5-yl)-N-[(3,4-dichlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-(9-bromo-3-chloro-6-oxo-7,12-dihydroindolo[3,2-d][1]benzazepin-5-yl)-N-[(3,4-dichlorophenyl)methyl]acetamide?
The canonical SMILES for 2-(9-bromo-3-chloro-6-oxo-7,12-dihydroindolo[3,2-d][1]benzazepin-5-yl)-N-[(3,4-dichlorophenyl)methyl]acetamide is O=C(CN1C(=O)Cc2c([nH]c3ccc(Br)cc23)-c2ccc(Cl)cc21)NCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(9-bromo-3-chloro-6-oxo-7,12-dihydroindolo[3,2-d][1]benzazepin-5-yl)-N-[(3,4-dichlorophenyl)methyl]acetamide?
The InChIKey is DFBDCDGSLQBRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrCl3N3O2/c26-14-2-6-21-17(8-14)18-10-24(34)32(22-9-15(27)3-4-16(22)25(18)31-21)12-23(33)30-11-13-1-5-19(28)20(29)7-13/h1-9,31H,10-12H2,(H,30,33).
What are the key properties of 2-(9-bromo-3-chloro-6-oxo-7,12-dihydroindolo[3,2-d][1]benzazepin-5-yl)-N-[(3,4-dichlorophenyl)methyl]acetamide?
2-(9-bromo-3-chloro-6-oxo-7,12-dihydroindolo[3,2-d][1]benzazepin-5-yl)-N-[(3,4-dichlorophenyl)methyl]acetamide has a molecular weight of 577.69 g/mol, XLogP of 6.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-bromo-3-chloro-6-oxo-7,12-dihydroindolo[3,2-d][1]benzazepin-5-yl)-N-[(3,4-dichlorophenyl)methyl]acetamide is sourced from PubChem (CID 127051857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).