1-[[(3E)-3-(2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]methyl]-3-propylurea

C21H21N3O3 — CID 142817321

IUPAC1-[[(3E)-3-(2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]methyl]-3-propylurea
SMILESCCCNC(=O)NCC1O/C(=C2/C(=O)Nc3ccccc32)c2ccccc21
InChIInChI=1S/C21H21N3O3/c1-2-11-22-21(26)23-12-17-13-7-3-4-8-14(13)19(27-17)18-15-9-5-6-10-16(15)24-20(18)25/h3-10,17H,2,11-12H2,1H3,(H,24,25)(H2,22,23,26)/b19-18+
InChIKeyCWDVRKIRCVRVSB-VHEBQXMUSA-N
MW363.42 g/mol
LogP3.29
Rot. Bonds4

About 1-[[(3E)-3-(2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]methyl]-3-propylurea

1-[[(3E)-3-(2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]methyl]-3-propylurea (PubChem CID 142817321) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 1-[[(3E)-3-(2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]methyl]-3-propylurea.

Molecular Properties

Compound Name1-[[(3E)-3-(2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]methyl]-3-propylurea
PubChem CID142817321
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name1-[[(3E)-3-(2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]methyl]-3-propylurea
SMILESCCCNC(=O)NCC1O/C(=C2/C(=O)Nc3ccccc32)c2ccccc21
InChIInChI=1S/C21H21N3O3/c1-2-11-22-21(26)23-12-17-13-7-3-4-8-14(13)19(27-17)18-15-9-5-6-10-16(15)24-20(18)25/h3-10,17H,2,11-12H2,1H3,(H,24,25)(H2,22,23,26)/b19-18+
InChIKeyCWDVRKIRCVRVSB-VHEBQXMUSA-N
XLogP3.29
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3E)-3-(2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]methyl]-3-propylurea?
The IUPAC name of 1-[[(3E)-3-(2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]methyl]-3-propylurea (CID 142817321) is 1-[[(3E)-3-(2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]methyl]-3-propylurea.
What is the SMILES notation for 1-[[(3E)-3-(2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]methyl]-3-propylurea?
The canonical SMILES for 1-[[(3E)-3-(2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]methyl]-3-propylurea is CCCNC(=O)NCC1O/C(=C2/C(=O)Nc3ccccc32)c2ccccc21.
What is the InChIKey of 1-[[(3E)-3-(2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]methyl]-3-propylurea?
The InChIKey is CWDVRKIRCVRVSB-VHEBQXMUSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-2-11-22-21(26)23-12-17-13-7-3-4-8-14(13)19(27-17)18-15-9-5-6-10-16(15)24-20(18)25/h3-10,17H,2,11-12H2,1H3,(H,24,25)(H2,22,23,26)/b19-18+.
What are the key properties of 1-[[(3E)-3-(2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]methyl]-3-propylurea?
1-[[(3E)-3-(2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]methyl]-3-propylurea has a molecular weight of 363.42 g/mol, XLogP of 3.29, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3E)-3-(2-oxo-1H-indol-3-ylidene)-1H-2-benzofuran-1-yl]methyl]-3-propylurea is sourced from PubChem (CID 142817321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).