[2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea

C26H29N5O4 — CID 67028389

IUPAC[2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea
SMILESCOc1ccc2c(c1)c(C=C1Oc3ccc(NC(N)=O)cc3C1=O)cn2CCN1CCN(C)CC1
InChIInChI=1S/C26H29N5O4/c1-29-7-9-30(10-8-29)11-12-31-16-17(20-15-19(34-2)4-5-22(20)31)13-24-25(32)21-14-18(28-26(27)33)3-6-23(21)35-24/h3-6,13-16H,7-12H2,1-2H3,(H3,27,28,33)
InChIKeyGKFOHZYTFYSWEP-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.00
Rot. Bonds6

About [2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea

[2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea (PubChem CID 67028389) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is [2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea.

Molecular Properties

Compound Name[2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea
PubChem CID67028389
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC Name[2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea
SMILESCOc1ccc2c(c1)c(C=C1Oc3ccc(NC(N)=O)cc3C1=O)cn2CCN1CCN(C)CC1
InChIInChI=1S/C26H29N5O4/c1-29-7-9-30(10-8-29)11-12-31-16-17(20-15-19(34-2)4-5-22(20)31)13-24-25(32)21-14-18(28-26(27)33)3-6-23(21)35-24/h3-6,13-16H,7-12H2,1-2H3,(H3,27,28,33)
InChIKeyGKFOHZYTFYSWEP-UHFFFAOYSA-N
XLogP3.00
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(dimethylamino)ethyl]-3-[(2Z)-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea
CID 69002090
1-[3-(dimethylamino)propyl]-3-[(2Z)-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea
CID 69003772
N-[2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]acetamide
CID 67028057
1-[2-[[2-cyano-5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea
CID 67028199
1-[2-[[5-methoxy-2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea
CID 67028197
1-[(2Z)-2-[[5-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea
CID 69002087
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
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-[[5-methoxy-7-[(4-methylpiperazin-1-yl)methyl]-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea
CID 69002798
(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
1-[2-[[5-methoxy-7-(3-morpholin-4-ylprop-1-enyl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea
CID 67027971
1-[2-[[5-methoxy-7-[(E)-3-morpholin-4-ylprop-1-enyl]-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea
CID 67027969

Frequently Asked Questions

What is the IUPAC name of [2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea?
The IUPAC name of [2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea (CID 67028389) is [2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea.
What is the SMILES notation for [2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea?
The canonical SMILES for [2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea is COc1ccc2c(c1)c(C=C1Oc3ccc(NC(N)=O)cc3C1=O)cn2CCN1CCN(C)CC1.
What is the InChIKey of [2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea?
The InChIKey is GKFOHZYTFYSWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-29-7-9-30(10-8-29)11-12-31-16-17(20-15-19(34-2)4-5-22(20)31)13-24-25(32)21-14-18(28-26(27)33)3-6-23(21)35-24/h3-6,13-16H,7-12H2,1-2H3,(H3,27,28,33).
What are the key properties of [2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea?
[2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea has a molecular weight of 475.55 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea is sourced from PubChem (CID 67028389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).