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

C36H40N6O4 — CID 58004738

IUPAC1-[(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
SMILESCOc1ccc2c(c1)c(/C=C1\Oc3ccc(NC(=O)Nc4cccnc4)cc3C1=O)c(C1CCCC1)n2CCN1CCN(C)CC1
InChIInChI=1S/C36H40N6O4/c1-40-14-16-41(17-15-40)18-19-42-31-11-10-27(45-2)21-28(31)29(34(42)24-6-3-4-7-24)22-33-35(43)30-20-25(9-12-32(30)46-33)38-36(44)39-26-8-5-13-37-23-26/h5,8-13,20-24H,3-4,6-7,14-19H2,1-2H3,(H2,38,39,44)/b33-22-
InChIKeyJAOFMEDYDQVSDO-NVMPUMLXSA-N
MW620.75 g/mol
LogP6.21
Rot. Bonds8

About 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

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 (PubChem CID 58004738) has the molecular formula C36H40N6O4 and a molecular weight of 620.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID58004738
Molecular FormulaC36H40N6O4
Molecular Weight620.75 g/mol
Exact Mass620.31
IUPAC Name1-[(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
SMILESCOc1ccc2c(c1)c(/C=C1\Oc3ccc(NC(=O)Nc4cccnc4)cc3C1=O)c(C1CCCC1)n2CCN1CCN(C)CC1
InChIInChI=1S/C36H40N6O4/c1-40-14-16-41(17-15-40)18-19-42-31-11-10-27(45-2)21-28(31)29(34(42)24-6-3-4-7-24)22-33-35(43)30-20-25(9-12-32(30)46-33)38-36(44)39-26-8-5-13-37-23-26/h5,8-13,20-24H,3-4,6-7,14-19H2,1-2H3,(H2,38,39,44)/b33-22-
InChIKeyJAOFMEDYDQVSDO-NVMPUMLXSA-N
XLogP6.21
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.75
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(c1)c(/C=C1\Oc3ccc(NC(=O)Nc4cccnc4)cc3C1=O)c(C1CCCC1)n2CCN1CCN(C)CC1.
What is the InChIKey of 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?
The InChIKey is JAOFMEDYDQVSDO-NVMPUMLXSA-N. The full InChI is InChI=1S/C36H40N6O4/c1-40-14-16-41(17-15-40)18-19-42-31-11-10-27(45-2)21-28(31)29(34(42)24-6-3-4-7-24)22-33-35(43)30-20-25(9-12-32(30)46-33)38-36(44)39-26-8-5-13-37-23-26/h5,8-13,20-24H,3-4,6-7,14-19H2,1-2H3,(H2,38,39,44)/b33-22-.
What are the key properties of 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?
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 has a molecular weight of 620.75 g/mol, XLogP of 6.21, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58004738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).