1-[(2Z)-2-[[5-methoxy-7-[(4-methylpiperazin-1-yl)methyl]-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea

C26H29N5O4 — CID 69002798

IUPAC1-[(2Z)-2-[[5-methoxy-7-[(4-methylpiperazin-1-yl)methyl]-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea
SMILESCNC(=O)Nc1ccc2c(c1)C(=O)/C(=C/c1c[nH]c3c(CN4CCN(C)CC4)cc(OC)cc13)O2
InChIInChI=1S/C26H29N5O4/c1-27-26(33)29-18-4-5-22-21(12-18)25(32)23(35-22)11-16-14-28-24-17(10-19(34-3)13-20(16)24)15-31-8-6-30(2)7-9-31/h4-5,10-14,28H,6-9,15H2,1-3H3,(H2,27,29,33)/b23-11-
InChIKeyINBGVBAAWHIUFS-KSEXSDGBSA-N
MW475.55 g/mol
LogP3.29
Rot. Bonds5

About 1-[(2Z)-2-[[5-methoxy-7-[(4-methylpiperazin-1-yl)methyl]-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea

1-[(2Z)-2-[[5-methoxy-7-[(4-methylpiperazin-1-yl)methyl]-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea (PubChem CID 69002798) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is 1-[(2Z)-2-[[5-methoxy-7-[(4-methylpiperazin-1-yl)methyl]-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea.

Molecular Properties

Compound Name1-[(2Z)-2-[[5-methoxy-7-[(4-methylpiperazin-1-yl)methyl]-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea
PubChem CID69002798
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC Name1-[(2Z)-2-[[5-methoxy-7-[(4-methylpiperazin-1-yl)methyl]-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea
SMILESCNC(=O)Nc1ccc2c(c1)C(=O)/C(=C/c1c[nH]c3c(CN4CCN(C)CC4)cc(OC)cc13)O2
InChIInChI=1S/C26H29N5O4/c1-27-26(33)29-18-4-5-22-21(12-18)25(32)23(35-22)11-16-14-28-24-17(10-19(34-3)13-20(16)24)15-31-8-6-30(2)7-9-31/h4-5,10-14,28H,6-9,15H2,1-3H3,(H2,27,29,33)/b23-11-
InChIKeyINBGVBAAWHIUFS-KSEXSDGBSA-N
XLogP3.29
TPSA98.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.29
H-Bond Donors ≤ 53
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 1-[(2Z)-2-[[5-methoxy-7-[(4-methylpiperazin-1-yl)methyl]-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea?
The IUPAC name of 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) is 1-[(2Z)-2-[[5-methoxy-7-[(4-methylpiperazin-1-yl)methyl]-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea.
What is the SMILES notation for 1-[(2Z)-2-[[5-methoxy-7-[(4-methylpiperazin-1-yl)methyl]-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea?
The canonical SMILES for 1-[(2Z)-2-[[5-methoxy-7-[(4-methylpiperazin-1-yl)methyl]-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea is CNC(=O)Nc1ccc2c(c1)C(=O)/C(=C/c1c[nH]c3c(CN4CCN(C)CC4)cc(OC)cc13)O2.
What is the InChIKey of 1-[(2Z)-2-[[5-methoxy-7-[(4-methylpiperazin-1-yl)methyl]-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea?
The InChIKey is INBGVBAAWHIUFS-KSEXSDGBSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-27-26(33)29-18-4-5-22-21(12-18)25(32)23(35-22)11-16-14-28-24-17(10-19(34-3)13-20(16)24)15-31-8-6-30(2)7-9-31/h4-5,10-14,28H,6-9,15H2,1-3H3,(H2,27,29,33)/b23-11-.
What are the key properties of 1-[(2Z)-2-[[5-methoxy-7-[(4-methylpiperazin-1-yl)methyl]-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea?
1-[(2Z)-2-[[5-methoxy-7-[(4-methylpiperazin-1-yl)methyl]-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea has a molecular weight of 475.55 g/mol, XLogP of 3.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z)-2-[[5-methoxy-7-[(4-methylpiperazin-1-yl)methyl]-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea is sourced from PubChem (CID 69002798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).