(3E)-3-[[2-chloro-5-(dimethylamino)-1H-indol-3-yl]methylidene]-5-hydroxy-1-methylindol-2-one

C20H18ClN3O2 — CID 46901231

IUPAC(3E)-3-[[2-chloro-5-(dimethylamino)-1H-indol-3-yl]methylidene]-5-hydroxy-1-methylindol-2-one
SMILESCN(C)c1ccc2[nH]c(Cl)c(/C=C3/C(=O)N(C)c4ccc(O)cc43)c2c1
InChIInChI=1S/C20H18ClN3O2/c1-23(2)11-4-6-17-13(8-11)15(19(21)22-17)10-16-14-9-12(25)5-7-18(14)24(3)20(16)26/h4-10,22,25H,1-3H3/b16-10+
InChIKeyAXGRAOHNMGUNCR-MHWRWJLKSA-N
MW367.84 g/mol
LogP4.11
Rot. Bonds2

About (3E)-3-[[2-chloro-5-(dimethylamino)-1H-indol-3-yl]methylidene]-5-hydroxy-1-methylindol-2-one

(3E)-3-[[2-chloro-5-(dimethylamino)-1H-indol-3-yl]methylidene]-5-hydroxy-1-methylindol-2-one (PubChem CID 46901231) has the molecular formula C20H18ClN3O2 and a molecular weight of 367.84 g/mol. Its IUPAC name is (3E)-3-[[2-chloro-5-(dimethylamino)-1H-indol-3-yl]methylidene]-5-hydroxy-1-methylindol-2-one.

Molecular Properties

Compound Name(3E)-3-[[2-chloro-5-(dimethylamino)-1H-indol-3-yl]methylidene]-5-hydroxy-1-methylindol-2-one
PubChem CID46901231
Molecular FormulaC20H18ClN3O2
Molecular Weight367.84 g/mol
Exact Mass367.11
IUPAC Name(3E)-3-[[2-chloro-5-(dimethylamino)-1H-indol-3-yl]methylidene]-5-hydroxy-1-methylindol-2-one
SMILESCN(C)c1ccc2[nH]c(Cl)c(/C=C3/C(=O)N(C)c4ccc(O)cc43)c2c1
InChIInChI=1S/C20H18ClN3O2/c1-23(2)11-4-6-17-13(8-11)15(19(21)22-17)10-16-14-9-12(25)5-7-18(14)24(3)20(16)26/h4-10,22,25H,1-3H3/b16-10+
InChIKeyAXGRAOHNMGUNCR-MHWRWJLKSA-N
XLogP4.11
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[2-chloro-5-(dimethylamino)-1H-indol-3-yl]methylidene]-5-hydroxy-1-methylindol-2-one?
The IUPAC name of (3E)-3-[[2-chloro-5-(dimethylamino)-1H-indol-3-yl]methylidene]-5-hydroxy-1-methylindol-2-one (CID 46901231) is (3E)-3-[[2-chloro-5-(dimethylamino)-1H-indol-3-yl]methylidene]-5-hydroxy-1-methylindol-2-one.
What is the SMILES notation for (3E)-3-[[2-chloro-5-(dimethylamino)-1H-indol-3-yl]methylidene]-5-hydroxy-1-methylindol-2-one?
The canonical SMILES for (3E)-3-[[2-chloro-5-(dimethylamino)-1H-indol-3-yl]methylidene]-5-hydroxy-1-methylindol-2-one is CN(C)c1ccc2[nH]c(Cl)c(/C=C3/C(=O)N(C)c4ccc(O)cc43)c2c1.
What is the InChIKey of (3E)-3-[[2-chloro-5-(dimethylamino)-1H-indol-3-yl]methylidene]-5-hydroxy-1-methylindol-2-one?
The InChIKey is AXGRAOHNMGUNCR-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H18ClN3O2/c1-23(2)11-4-6-17-13(8-11)15(19(21)22-17)10-16-14-9-12(25)5-7-18(14)24(3)20(16)26/h4-10,22,25H,1-3H3/b16-10+.
What are the key properties of (3E)-3-[[2-chloro-5-(dimethylamino)-1H-indol-3-yl]methylidene]-5-hydroxy-1-methylindol-2-one?
(3E)-3-[[2-chloro-5-(dimethylamino)-1H-indol-3-yl]methylidene]-5-hydroxy-1-methylindol-2-one has a molecular weight of 367.84 g/mol, XLogP of 4.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[2-chloro-5-(dimethylamino)-1H-indol-3-yl]methylidene]-5-hydroxy-1-methylindol-2-one is sourced from PubChem (CID 46901231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).