2-[[2-cyclopropyl-1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-6-hydroxy-1-benzofuran-3-one

C26H28N2O4 — CID 67028180

IUPAC2-[[2-cyclopropyl-1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-6-hydroxy-1-benzofuran-3-one
SMILESCOc1ccc2c(c1)c(C=C1Oc3cc(O)ccc3C1=O)c(C1CC1)n2CCCN(C)C
InChIInChI=1S/C26H28N2O4/c1-27(2)11-4-12-28-22-10-8-18(31-3)14-20(22)21(25(28)16-5-6-16)15-24-26(30)19-9-7-17(29)13-23(19)32-24/h7-10,13-16,29H,4-6,11-12H2,1-3H3
InChIKeyVLTIHSPHAXHOOR-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.80
Rot. Bonds7

About 2-[[2-cyclopropyl-1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-6-hydroxy-1-benzofuran-3-one

2-[[2-cyclopropyl-1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-6-hydroxy-1-benzofuran-3-one (PubChem CID 67028180) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is 2-[[2-cyclopropyl-1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-6-hydroxy-1-benzofuran-3-one.

Molecular Properties

Compound Name2-[[2-cyclopropyl-1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-6-hydroxy-1-benzofuran-3-one
PubChem CID67028180
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name2-[[2-cyclopropyl-1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-6-hydroxy-1-benzofuran-3-one
SMILESCOc1ccc2c(c1)c(C=C1Oc3cc(O)ccc3C1=O)c(C1CC1)n2CCCN(C)C
InChIInChI=1S/C26H28N2O4/c1-27(2)11-4-12-28-22-10-8-18(31-3)14-20(22)21(25(28)16-5-6-16)15-24-26(30)19-9-7-17(29)13-23(19)32-24/h7-10,13-16,29H,4-6,11-12H2,1-3H3
InChIKeyVLTIHSPHAXHOOR-UHFFFAOYSA-N
XLogP4.80
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.80
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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Related Compounds

5-chloro-2-[[1-[3-(dimethylamino)propyl]-5-methoxy-2-methylindol-3-yl]methylidene]-6-hydroxy-1-benzofuran-3-one
CID 67028114
(2Z)-6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(2-methylpyrrolidin-1-yl)ethyl]indol-3-yl]methylidene]-1-benzofuran-3-one
CID 69001090
(2Z)-6-hydroxy-2-[[5-methoxy-2-methyl-1-(2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1-benzofuran-3-one
CID 69003831
(2Z)-6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-1-benzofuran-3-one
CID 44554058
4-chloro-2-[[1-[3-(dimethylamino)propyl]-5-methoxy-2-methylindol-3-yl]methylidene]-6-hydroxy-1-benzofuran-3-one
CID 67027910
(2Z)-6-hydroxy-2-[(8-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indol-10-yl)methylidene]-1-benzofuran-3-one
CID 68855224
(2Z)-2-[[1-(3-chloropropyl)-5-methoxy-2-methylindol-3-yl]methylidene]-4-hydroxy-1-benzofuran-3-one
CID 69003224
1-[3-(dimethylamino)propyl]-5-methoxy-2-methylindole-3-carbaldehyde
CID 58004720
N-[2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]acetamide
CID 67028057
2-[(4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one
CID 578349
1-[2-[[2-cyclopentyl-5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea
CID 67028367
1-[(2Z)-2-[[2-cyclopentyl-5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea
CID 58004738

Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyclopropyl-1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-6-hydroxy-1-benzofuran-3-one?
The IUPAC name of 2-[[2-cyclopropyl-1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-6-hydroxy-1-benzofuran-3-one (CID 67028180) is 2-[[2-cyclopropyl-1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-6-hydroxy-1-benzofuran-3-one.
What is the SMILES notation for 2-[[2-cyclopropyl-1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-6-hydroxy-1-benzofuran-3-one?
The canonical SMILES for 2-[[2-cyclopropyl-1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-6-hydroxy-1-benzofuran-3-one is COc1ccc2c(c1)c(C=C1Oc3cc(O)ccc3C1=O)c(C1CC1)n2CCCN(C)C.
What is the InChIKey of 2-[[2-cyclopropyl-1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-6-hydroxy-1-benzofuran-3-one?
The InChIKey is VLTIHSPHAXHOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-27(2)11-4-12-28-22-10-8-18(31-3)14-20(22)21(25(28)16-5-6-16)15-24-26(30)19-9-7-17(29)13-23(19)32-24/h7-10,13-16,29H,4-6,11-12H2,1-3H3.
What are the key properties of 2-[[2-cyclopropyl-1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-6-hydroxy-1-benzofuran-3-one?
2-[[2-cyclopropyl-1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-6-hydroxy-1-benzofuran-3-one has a molecular weight of 432.52 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyclopropyl-1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-6-hydroxy-1-benzofuran-3-one is sourced from PubChem (CID 67028180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).