2-[(Z)-(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[2-(ethylamino)ethyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one

C22H25BrN4O2 — CID 70917182

IUPAC2-[(Z)-(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[2-(ethylamino)ethyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one
SMILESCCNCCN1CCCc2[nH]c(/C=C3\C(=O)Nc4cccc(Br)c43)c(C)c2C1=O
InChIInChI=1S/C22H25BrN4O2/c1-3-24-9-11-27-10-5-8-16-19(22(27)29)13(2)18(25-16)12-14-20-15(23)6-4-7-17(20)26-21(14)28/h4,6-7,12,24-25H,3,5,8-11H2,1-2H3,(H,26,28)/b14-12-
InChIKeyZKQMIKTZLWDQQZ-OWBHPGMISA-N
MW457.37 g/mol
LogP3.58
Rot. Bonds5

About 2-[(Z)-(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[2-(ethylamino)ethyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one

2-[(Z)-(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[2-(ethylamino)ethyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one (PubChem CID 70917182) has the molecular formula C22H25BrN4O2 and a molecular weight of 457.37 g/mol. Its IUPAC name is 2-[(Z)-(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[2-(ethylamino)ethyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one.

Molecular Properties

Compound Name2-[(Z)-(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[2-(ethylamino)ethyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one
PubChem CID70917182
Molecular FormulaC22H25BrN4O2
Molecular Weight457.37 g/mol
Exact Mass456.12
IUPAC Name2-[(Z)-(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[2-(ethylamino)ethyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one
SMILESCCNCCN1CCCc2[nH]c(/C=C3\C(=O)Nc4cccc(Br)c43)c(C)c2C1=O
InChIInChI=1S/C22H25BrN4O2/c1-3-24-9-11-27-10-5-8-16-19(22(27)29)13(2)18(25-16)12-14-20-15(23)6-4-7-17(20)26-21(14)28/h4,6-7,12,24-25H,3,5,8-11H2,1-2H3,(H,26,28)/b14-12-
InChIKeyZKQMIKTZLWDQQZ-OWBHPGMISA-N
XLogP3.58
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.37
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 2-[(Z)-(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[2-(ethylamino)ethyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one?
The IUPAC name of 2-[(Z)-(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[2-(ethylamino)ethyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one (CID 70917182) is 2-[(Z)-(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[2-(ethylamino)ethyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one.
What is the SMILES notation for 2-[(Z)-(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[2-(ethylamino)ethyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one?
The canonical SMILES for 2-[(Z)-(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[2-(ethylamino)ethyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one is CCNCCN1CCCc2[nH]c(/C=C3\C(=O)Nc4cccc(Br)c43)c(C)c2C1=O.
What is the InChIKey of 2-[(Z)-(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[2-(ethylamino)ethyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one?
The InChIKey is ZKQMIKTZLWDQQZ-OWBHPGMISA-N. The full InChI is InChI=1S/C22H25BrN4O2/c1-3-24-9-11-27-10-5-8-16-19(22(27)29)13(2)18(25-16)12-14-20-15(23)6-4-7-17(20)26-21(14)28/h4,6-7,12,24-25H,3,5,8-11H2,1-2H3,(H,26,28)/b14-12-.
What are the key properties of 2-[(Z)-(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[2-(ethylamino)ethyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one?
2-[(Z)-(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[2-(ethylamino)ethyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one has a molecular weight of 457.37 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[2-(ethylamino)ethyl]-3-methyl-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4-one is sourced from PubChem (CID 70917182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).