3-[4-(6-chloro-2-oxo-1,3-dihydroindol-5-yl)phenyl]penta-1,3-dienyl-methyl-methylideneazanium

C21H20ClN2O+ — CID 123489133

IUPAC3-[4-(6-chloro-2-oxo-1,3-dihydroindol-5-yl)phenyl]penta-1,3-dienyl-methyl-methylideneazanium
SMILESC=[N+](C)C=CC(=CC)c1ccc(-c2cc3c(cc2Cl)NC(=O)C3)cc1
InChIInChI=1S/C21H19ClN2O/c1-4-14(9-10-24(2)3)15-5-7-16(8-6-15)18-11-17-12-21(25)23-20(17)13-19(18)22/h4-11,13H,2,12H2,1,3H3/p+1
InChIKeyHUDWHUVHWKRDLZ-UHFFFAOYSA-O
MW351.86 g/mol
LogP4.76
Rot. Bonds4

About 3-[4-(6-chloro-2-oxo-1,3-dihydroindol-5-yl)phenyl]penta-1,3-dienyl-methyl-methylideneazanium

3-[4-(6-chloro-2-oxo-1,3-dihydroindol-5-yl)phenyl]penta-1,3-dienyl-methyl-methylideneazanium (PubChem CID 123489133) has the molecular formula C21H20ClN2O+ and a molecular weight of 351.86 g/mol. Its IUPAC name is 3-[4-(6-chloro-2-oxo-1,3-dihydroindol-5-yl)phenyl]penta-1,3-dienyl-methyl-methylideneazanium.

Molecular Properties

Compound Name3-[4-(6-chloro-2-oxo-1,3-dihydroindol-5-yl)phenyl]penta-1,3-dienyl-methyl-methylideneazanium
PubChem CID123489133
Molecular FormulaC21H20ClN2O+
Molecular Weight351.86 g/mol
Exact Mass351.13
IUPAC Name3-[4-(6-chloro-2-oxo-1,3-dihydroindol-5-yl)phenyl]penta-1,3-dienyl-methyl-methylideneazanium
SMILESC=[N+](C)C=CC(=CC)c1ccc(-c2cc3c(cc2Cl)NC(=O)C3)cc1
InChIInChI=1S/C21H19ClN2O/c1-4-14(9-10-24(2)3)15-5-7-16(8-6-15)18-11-17-12-21(25)23-20(17)13-19(18)22/h4-11,13H,2,12H2,1,3H3/p+1
InChIKeyHUDWHUVHWKRDLZ-UHFFFAOYSA-O
XLogP4.76
TPSA32.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-chloro-5-(4-hydroxyphenyl)-1,3-dihydroindol-2-one
CID 121317048
6-fluoro-5-[4-[1-(methylideneamino)penta-1,3-dien-3-yl]phenyl]-1,3-dihydroindol-2-one
CID 123862324
6-chloro-5-(3,4-dimethylphenyl)-1,3-dihydroindol-2-one
CID 144760752
6-chloro-5-[4-(2-hydroxyethoxy)phenyl]-1,3-dihydroindol-2-one
CID 121317057
6-chloro-5-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]-1,3-dihydroindol-2-one
CID 121317051
4-chloro-3-(2-oxo-1,3-dihydroindol-5-yl)benzoic acid
CID 146216092
6-amino-5-(4-tert-butylphenyl)-1,3-dihydroindol-2-one
CID 162059497
6-chloro-5-methyl-1,3-dihydroindol-2-one;ethane
CID 144928829
5-[4-(4-acetylphenyl)piperazine-1-carbonyl]-6-chloro-1,3-dihydroindol-2-one
CID 57334366
2-oxo-1,3-dihydroindole-6-carbonyl chloride
CID 141361971
6-chloro-5-(3-chloro-4-iodobenzoyl)-1,3-dihydroindol-2-one
CID 103219673
5-(2,4,6-trichlorophenyl)-1,3-dihydroindol-2-one
CID 147482882

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-chloro-2-oxo-1,3-dihydroindol-5-yl)phenyl]penta-1,3-dienyl-methyl-methylideneazanium?
The IUPAC name of 3-[4-(6-chloro-2-oxo-1,3-dihydroindol-5-yl)phenyl]penta-1,3-dienyl-methyl-methylideneazanium (CID 123489133) is 3-[4-(6-chloro-2-oxo-1,3-dihydroindol-5-yl)phenyl]penta-1,3-dienyl-methyl-methylideneazanium.
What is the SMILES notation for 3-[4-(6-chloro-2-oxo-1,3-dihydroindol-5-yl)phenyl]penta-1,3-dienyl-methyl-methylideneazanium?
The canonical SMILES for 3-[4-(6-chloro-2-oxo-1,3-dihydroindol-5-yl)phenyl]penta-1,3-dienyl-methyl-methylideneazanium is C=[N+](C)C=CC(=CC)c1ccc(-c2cc3c(cc2Cl)NC(=O)C3)cc1.
What is the InChIKey of 3-[4-(6-chloro-2-oxo-1,3-dihydroindol-5-yl)phenyl]penta-1,3-dienyl-methyl-methylideneazanium?
The InChIKey is HUDWHUVHWKRDLZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H19ClN2O/c1-4-14(9-10-24(2)3)15-5-7-16(8-6-15)18-11-17-12-21(25)23-20(17)13-19(18)22/h4-11,13H,2,12H2,1,3H3/p+1.
What are the key properties of 3-[4-(6-chloro-2-oxo-1,3-dihydroindol-5-yl)phenyl]penta-1,3-dienyl-methyl-methylideneazanium?
3-[4-(6-chloro-2-oxo-1,3-dihydroindol-5-yl)phenyl]penta-1,3-dienyl-methyl-methylideneazanium has a molecular weight of 351.86 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-chloro-2-oxo-1,3-dihydroindol-5-yl)phenyl]penta-1,3-dienyl-methyl-methylideneazanium is sourced from PubChem (CID 123489133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).