(3Z)-5-bromo-3-[[4-[5-(diethylamino)pentanoyl]-3,5-di(propan-2-yl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

C28H38BrN3O2 — CID 161401900

IUPAC(3Z)-5-bromo-3-[[4-[5-(diethylamino)pentanoyl]-3,5-di(propan-2-yl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
SMILESCCN(CC)CCCCC(=O)c1c(C(C)C)[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c1C(C)C
InChIInChI=1S/C28H38BrN3O2/c1-7-32(8-2)14-10-9-11-24(33)26-25(17(3)4)23(30-27(26)18(5)6)16-21-20-15-19(29)12-13-22(20)31-28(21)34/h12-13,15-18,30H,7-11,14H2,1-6H3,(H,31,34)/b21-16-
InChIKeyVUIPBZVKDBQNEY-PGMHBOJBSA-N
MW528.54 g/mol
LogP7.21
Rot. Bonds11

About (3Z)-5-bromo-3-[[4-[5-(diethylamino)pentanoyl]-3,5-di(propan-2-yl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

(3Z)-5-bromo-3-[[4-[5-(diethylamino)pentanoyl]-3,5-di(propan-2-yl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (PubChem CID 161401900) has the molecular formula C28H38BrN3O2 and a molecular weight of 528.54 g/mol. Its IUPAC name is (3Z)-5-bromo-3-[[4-[5-(diethylamino)pentanoyl]-3,5-di(propan-2-yl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-bromo-3-[[4-[5-(diethylamino)pentanoyl]-3,5-di(propan-2-yl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
PubChem CID161401900
Molecular FormulaC28H38BrN3O2
Molecular Weight528.54 g/mol
Exact Mass527.21
IUPAC Name(3Z)-5-bromo-3-[[4-[5-(diethylamino)pentanoyl]-3,5-di(propan-2-yl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
SMILESCCN(CC)CCCCC(=O)c1c(C(C)C)[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c1C(C)C
InChIInChI=1S/C28H38BrN3O2/c1-7-32(8-2)14-10-9-11-24(33)26-25(17(3)4)23(30-27(26)18(5)6)16-21-20-15-19(29)12-13-22(20)31-28(21)34/h12-13,15-18,30H,7-11,14H2,1-6H3,(H,31,34)/b21-16-
InChIKeyVUIPBZVKDBQNEY-PGMHBOJBSA-N
XLogP7.21
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.54
LogP ≤ 57.21
H-Bond Donors ≤ 52
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'}

Analyze (3Z)-5-bromo-3-[[4-[5-(diethylamino)pentanoyl]-3,5-di(propan-2-yl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one with MolForge

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Related Compounds

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
5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-di(propan-2-yl)-1H-pyrrole-3-carboxylic acid
CID 68791775
5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 67282170
5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-N-methyl-1H-pyrrole-2-carboxamide;methane
CID 161316197
5-[(Z)-(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 162664768
(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-(1-phenylpyrazol-4-yl)-1H-indol-2-one
CID 147399703
(3Z)-5-bromo-3-[(4-propan-2-ylphenyl)methylidene]-1H-indol-2-one
CID 46504696
(3Z)-5-bromo-3-[[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]methylidene]-1H-indol-2-one
CID 22042082
5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylic acid
CID 68791663
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
(3E)-5-bromo-3-[(4-ethylphenyl)methylidene]-1H-indol-2-one
CID 756584
N-[2-(diethylamino)ethyl]-5-[(5-hydroxy-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxamide
CID 69202042

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-bromo-3-[[4-[5-(diethylamino)pentanoyl]-3,5-di(propan-2-yl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
The IUPAC name of (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) is (3Z)-5-bromo-3-[[4-[5-(diethylamino)pentanoyl]-3,5-di(propan-2-yl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-bromo-3-[[4-[5-(diethylamino)pentanoyl]-3,5-di(propan-2-yl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-bromo-3-[[4-[5-(diethylamino)pentanoyl]-3,5-di(propan-2-yl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is CCN(CC)CCCCC(=O)c1c(C(C)C)[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c1C(C)C.
What is the InChIKey of (3Z)-5-bromo-3-[[4-[5-(diethylamino)pentanoyl]-3,5-di(propan-2-yl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
The InChIKey is VUIPBZVKDBQNEY-PGMHBOJBSA-N. The full InChI is InChI=1S/C28H38BrN3O2/c1-7-32(8-2)14-10-9-11-24(33)26-25(17(3)4)23(30-27(26)18(5)6)16-21-20-15-19(29)12-13-22(20)31-28(21)34/h12-13,15-18,30H,7-11,14H2,1-6H3,(H,31,34)/b21-16-.
What are the key properties of (3Z)-5-bromo-3-[[4-[5-(diethylamino)pentanoyl]-3,5-di(propan-2-yl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
(3Z)-5-bromo-3-[[4-[5-(diethylamino)pentanoyl]-3,5-di(propan-2-yl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one has a molecular weight of 528.54 g/mol, XLogP of 7.21, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-bromo-3-[[4-[5-(diethylamino)pentanoyl]-3,5-di(propan-2-yl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 161401900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).