5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-N-methyl-1H-pyrrole-2-carboxamide;methane

C22H29BrN4O2 — CID 161316197

IUPAC5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-N-methyl-1H-pyrrole-2-carboxamide;methane
SMILESC.CCN(CC)CCN(C)C(=O)c1ccc(/C=C2\C(=O)Nc3ccc(Br)cc32)[nH]1
InChIInChI=1S/C21H25BrN4O2.CH4/c1-4-26(5-2)11-10-25(3)21(28)19-9-7-15(23-19)13-17-16-12-14(22)6-8-18(16)24-20(17)27;/h6-9,12-13,23H,4-5,10-11H2,1-3H3,(H,24,27);1H4/b17-13-;
InChIKeyVJNKEFFAROBKAX-VSORCOHTSA-N
MW461.40 g/mol
LogP4.32
Rot. Bonds7

About 5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-N-methyl-1H-pyrrole-2-carboxamide;methane

5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-N-methyl-1H-pyrrole-2-carboxamide;methane (PubChem CID 161316197) has the molecular formula C22H29BrN4O2 and a molecular weight of 461.40 g/mol. Its IUPAC name is 5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-N-methyl-1H-pyrrole-2-carboxamide;methane.

Molecular Properties

Compound Name5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-N-methyl-1H-pyrrole-2-carboxamide;methane
PubChem CID161316197
Molecular FormulaC22H29BrN4O2
Molecular Weight461.40 g/mol
Exact Mass460.15
IUPAC Name5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-N-methyl-1H-pyrrole-2-carboxamide;methane
SMILESC.CCN(CC)CCN(C)C(=O)c1ccc(/C=C2\C(=O)Nc3ccc(Br)cc32)[nH]1
InChIInChI=1S/C21H25BrN4O2.CH4/c1-4-26(5-2)11-10-25(3)21(28)19-9-7-15(23-19)13-17-16-12-14(22)6-8-18(16)24-20(17)27;/h6-9,12-13,23H,4-5,10-11H2,1-3H3,(H,24,27);1H4/b17-13-;
InChIKeyVJNKEFFAROBKAX-VSORCOHTSA-N
XLogP4.32
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 67282170
5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[3-(diethylamino)propyl]-2,4-di(propan-2-yl)-1H-pyrrole-3-carboxamide
CID 67281072
(3Z)-5-bromo-3-[[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]methylidene]-1H-indol-2-one
CID 22042082
(3Z)-5-bromo-3-[[4-[5-(diethylamino)pentanoyl]-3,5-di(propan-2-yl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 161401900
5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylic acid
CID 68791663
N-[2-(diethylamino)ethyl]-5-[(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxamide
CID 67281386
5-[(Z)-(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 162664768
N-[2-(diethylamino)ethyl]-N,2,4-trimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
CID 161463294
(3E)-5-bromo-3-[(4-ethylphenyl)methylidene]-1H-indol-2-one
CID 756584
5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-di(propan-2-yl)-1H-pyrrole-3-carboxylic acid
CID 68791775
(3Z)-5-bromo-3-[(4-methylphenyl)methylidene]-1H-indol-2-one
CID 6923929
N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;ethane
CID 143583029

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-N-methyl-1H-pyrrole-2-carboxamide;methane?
The IUPAC name of 5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-N-methyl-1H-pyrrole-2-carboxamide;methane (CID 161316197) is 5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-N-methyl-1H-pyrrole-2-carboxamide;methane.
What is the SMILES notation for 5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-N-methyl-1H-pyrrole-2-carboxamide;methane?
The canonical SMILES for 5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-N-methyl-1H-pyrrole-2-carboxamide;methane is C.CCN(CC)CCN(C)C(=O)c1ccc(/C=C2\C(=O)Nc3ccc(Br)cc32)[nH]1.
What is the InChIKey of 5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-N-methyl-1H-pyrrole-2-carboxamide;methane?
The InChIKey is VJNKEFFAROBKAX-VSORCOHTSA-N. The full InChI is InChI=1S/C21H25BrN4O2.CH4/c1-4-26(5-2)11-10-25(3)21(28)19-9-7-15(23-19)13-17-16-12-14(22)6-8-18(16)24-20(17)27;/h6-9,12-13,23H,4-5,10-11H2,1-3H3,(H,24,27);1H4/b17-13-;.
What are the key properties of 5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-N-methyl-1H-pyrrole-2-carboxamide;methane?
5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-N-methyl-1H-pyrrole-2-carboxamide;methane has a molecular weight of 461.40 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-N-methyl-1H-pyrrole-2-carboxamide;methane is sourced from PubChem (CID 161316197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).