5-chloro-2-[[1-[3-(dimethylamino)propyl]-5-methoxy-2-methylindol-3-yl]methylidene]-6-hydroxy-1-benzofuran-3-one

C24H25ClN2O4 — CID 67028114

IUPAC5-chloro-2-[[1-[3-(dimethylamino)propyl]-5-methoxy-2-methylindol-3-yl]methylidene]-6-hydroxy-1-benzofuran-3-one
SMILESCOc1ccc2c(c1)c(C=C1Oc3cc(O)c(Cl)cc3C1=O)c(C)n2CCCN(C)C
InChIInChI=1S/C24H25ClN2O4/c1-14-16(12-23-24(29)18-11-19(25)21(28)13-22(18)31-23)17-10-15(30-4)6-7-20(17)27(14)9-5-8-26(2)3/h6-7,10-13,28H,5,8-9H2,1-4H3
InChIKeyCZARYFSHWOUBEP-UHFFFAOYSA-N
MW440.93 g/mol
LogP4.89
Rot. Bonds6

About 5-chloro-2-[[1-[3-(dimethylamino)propyl]-5-methoxy-2-methylindol-3-yl]methylidene]-6-hydroxy-1-benzofuran-3-one

5-chloro-2-[[1-[3-(dimethylamino)propyl]-5-methoxy-2-methylindol-3-yl]methylidene]-6-hydroxy-1-benzofuran-3-one (PubChem CID 67028114) has the molecular formula C24H25ClN2O4 and a molecular weight of 440.93 g/mol. Its IUPAC name is 5-chloro-2-[[1-[3-(dimethylamino)propyl]-5-methoxy-2-methylindol-3-yl]methylidene]-6-hydroxy-1-benzofuran-3-one.

Molecular Properties

Compound Name5-chloro-2-[[1-[3-(dimethylamino)propyl]-5-methoxy-2-methylindol-3-yl]methylidene]-6-hydroxy-1-benzofuran-3-one
PubChem CID67028114
Molecular FormulaC24H25ClN2O4
Molecular Weight440.93 g/mol
Exact Mass440.15
IUPAC Name5-chloro-2-[[1-[3-(dimethylamino)propyl]-5-methoxy-2-methylindol-3-yl]methylidene]-6-hydroxy-1-benzofuran-3-one
SMILESCOc1ccc2c(c1)c(C=C1Oc3cc(O)c(Cl)cc3C1=O)c(C)n2CCCN(C)C
InChIInChI=1S/C24H25ClN2O4/c1-14-16(12-23-24(29)18-11-19(25)21(28)13-22(18)31-23)17-10-15(30-4)6-7-20(17)27(14)9-5-8-26(2)3/h6-7,10-13,28H,5,8-9H2,1-4H3
InChIKeyCZARYFSHWOUBEP-UHFFFAOYSA-N
XLogP4.89
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[1-[3-(dimethylamino)propyl]-5-methoxy-2-methylindol-3-yl]methylidene]-6-hydroxy-1-benzofuran-3-one?
The IUPAC name of 5-chloro-2-[[1-[3-(dimethylamino)propyl]-5-methoxy-2-methylindol-3-yl]methylidene]-6-hydroxy-1-benzofuran-3-one (CID 67028114) is 5-chloro-2-[[1-[3-(dimethylamino)propyl]-5-methoxy-2-methylindol-3-yl]methylidene]-6-hydroxy-1-benzofuran-3-one.
What is the SMILES notation for 5-chloro-2-[[1-[3-(dimethylamino)propyl]-5-methoxy-2-methylindol-3-yl]methylidene]-6-hydroxy-1-benzofuran-3-one?
The canonical SMILES for 5-chloro-2-[[1-[3-(dimethylamino)propyl]-5-methoxy-2-methylindol-3-yl]methylidene]-6-hydroxy-1-benzofuran-3-one is COc1ccc2c(c1)c(C=C1Oc3cc(O)c(Cl)cc3C1=O)c(C)n2CCCN(C)C.
What is the InChIKey of 5-chloro-2-[[1-[3-(dimethylamino)propyl]-5-methoxy-2-methylindol-3-yl]methylidene]-6-hydroxy-1-benzofuran-3-one?
The InChIKey is CZARYFSHWOUBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O4/c1-14-16(12-23-24(29)18-11-19(25)21(28)13-22(18)31-23)17-10-15(30-4)6-7-20(17)27(14)9-5-8-26(2)3/h6-7,10-13,28H,5,8-9H2,1-4H3.
What are the key properties of 5-chloro-2-[[1-[3-(dimethylamino)propyl]-5-methoxy-2-methylindol-3-yl]methylidene]-6-hydroxy-1-benzofuran-3-one?
5-chloro-2-[[1-[3-(dimethylamino)propyl]-5-methoxy-2-methylindol-3-yl]methylidene]-6-hydroxy-1-benzofuran-3-one has a molecular weight of 440.93 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[1-[3-(dimethylamino)propyl]-5-methoxy-2-methylindol-3-yl]methylidene]-6-hydroxy-1-benzofuran-3-one is sourced from PubChem (CID 67028114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).