[2-[[5-methoxy-1-[2-(methylamino)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]methylurea

C29H32N6O4 — CID 69001276

IUPAC[2-[[5-methoxy-1-[2-(methylamino)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]methylurea
SMILESCNCCn1c(-c2c(C)nn(C)c2C)c(C=C2Oc3ccc(CNC(N)=O)cc3C2=O)c2cc(OC)ccc21
InChIInChI=1S/C29H32N6O4/c1-16-26(17(2)34(4)33-16)27-21(20-13-19(38-5)7-8-23(20)35(27)11-10-31-3)14-25-28(36)22-12-18(15-32-29(30)37)6-9-24(22)39-25/h6-9,12-14,31H,10-11,15H2,1-5H3,(H3,30,32,37)
InChIKeyNZDOKGRLTQAXMK-UHFFFAOYSA-N
MW528.61 g/mol
LogP3.67
Rot. Bonds8

About [2-[[5-methoxy-1-[2-(methylamino)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]methylurea

[2-[[5-methoxy-1-[2-(methylamino)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]methylurea (PubChem CID 69001276) has the molecular formula C29H32N6O4 and a molecular weight of 528.61 g/mol. Its IUPAC name is [2-[[5-methoxy-1-[2-(methylamino)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]methylurea.

Molecular Properties

Compound Name[2-[[5-methoxy-1-[2-(methylamino)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]methylurea
PubChem CID69001276
Molecular FormulaC29H32N6O4
Molecular Weight528.61 g/mol
Exact Mass528.25
IUPAC Name[2-[[5-methoxy-1-[2-(methylamino)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]methylurea
SMILESCNCCn1c(-c2c(C)nn(C)c2C)c(C=C2Oc3ccc(CNC(N)=O)cc3C2=O)c2cc(OC)ccc21
InChIInChI=1S/C29H32N6O4/c1-16-26(17(2)34(4)33-16)27-21(20-13-19(38-5)7-8-23(20)35(27)11-10-31-3)14-25-28(36)22-12-18(15-32-29(30)37)6-9-24(22)39-25/h6-9,12-14,31H,10-11,15H2,1-5H3,(H3,30,32,37)
InChIKeyNZDOKGRLTQAXMK-UHFFFAOYSA-N
XLogP3.67
TPSA125.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[[5-methoxy-1-[2-(methylamino)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]methylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[[5-methoxy-1-[2-(methylamino)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]methylurea?
The IUPAC name of [2-[[5-methoxy-1-[2-(methylamino)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]methylurea (CID 69001276) is [2-[[5-methoxy-1-[2-(methylamino)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]methylurea.
What is the SMILES notation for [2-[[5-methoxy-1-[2-(methylamino)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]methylurea?
The canonical SMILES for [2-[[5-methoxy-1-[2-(methylamino)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]methylurea is CNCCn1c(-c2c(C)nn(C)c2C)c(C=C2Oc3ccc(CNC(N)=O)cc3C2=O)c2cc(OC)ccc21.
What is the InChIKey of [2-[[5-methoxy-1-[2-(methylamino)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]methylurea?
The InChIKey is NZDOKGRLTQAXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O4/c1-16-26(17(2)34(4)33-16)27-21(20-13-19(38-5)7-8-23(20)35(27)11-10-31-3)14-25-28(36)22-12-18(15-32-29(30)37)6-9-24(22)39-25/h6-9,12-14,31H,10-11,15H2,1-5H3,(H3,30,32,37).
What are the key properties of [2-[[5-methoxy-1-[2-(methylamino)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]methylurea?
[2-[[5-methoxy-1-[2-(methylamino)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]methylurea has a molecular weight of 528.61 g/mol, XLogP of 3.67, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-methoxy-1-[2-(methylamino)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]methylurea is sourced from PubChem (CID 69001276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).