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

C31H40N6O4 — CID 69003772

IUPAC1-[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
SMILESCOc1ccc2c(c1)c(/C=C1\Oc3ccc(NC(=O)NCCCN(C)C)cc3C1=O)cn2CCN1CCN(C)CC1
InChIInChI=1S/C31H40N6O4/c1-34(2)11-5-10-32-31(39)33-23-6-9-28-26(19-23)30(38)29(41-28)18-22-21-37(17-16-36-14-12-35(3)13-15-36)27-8-7-24(40-4)20-25(22)27/h6-9,18-21H,5,10-17H2,1-4H3,(H2,32,33,39)/b29-18-
InChIKeyCQAWOYOPSCVVFM-MIXAMLLLSA-N
MW560.70 g/mol
LogP3.59
Rot. Bonds10

About 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

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 (PubChem CID 69003772) has the molecular formula C31H40N6O4 and a molecular weight of 560.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID69003772
Molecular FormulaC31H40N6O4
Molecular Weight560.70 g/mol
Exact Mass560.31
IUPAC Name1-[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
SMILESCOc1ccc2c(c1)c(/C=C1\Oc3ccc(NC(=O)NCCCN(C)C)cc3C1=O)cn2CCN1CCN(C)CC1
InChIInChI=1S/C31H40N6O4/c1-34(2)11-5-10-32-31(39)33-23-6-9-28-26(19-23)30(38)29(41-28)18-22-21-37(17-16-36-14-12-35(3)13-15-36)27-8-7-24(40-4)20-25(22)27/h6-9,18-21H,5,10-17H2,1-4H3,(H2,32,33,39)/b29-18-
InChIKeyCQAWOYOPSCVVFM-MIXAMLLLSA-N
XLogP3.59
TPSA91.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.70
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(c1)c(/C=C1\Oc3ccc(NC(=O)NCCCN(C)C)cc3C1=O)cn2CCN1CCN(C)CC1.
What is the InChIKey of 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?
The InChIKey is CQAWOYOPSCVVFM-MIXAMLLLSA-N. The full InChI is InChI=1S/C31H40N6O4/c1-34(2)11-5-10-32-31(39)33-23-6-9-28-26(19-23)30(38)29(41-28)18-22-21-37(17-16-36-14-12-35(3)13-15-36)27-8-7-24(40-4)20-25(22)27/h6-9,18-21H,5,10-17H2,1-4H3,(H2,32,33,39)/b29-18-.
What are the key properties of 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?
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 has a molecular weight of 560.70 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69003772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).