5-amino-3-[(3-pentyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-1H-indol-2-one

C22H26N2O2 — CID 56993073

IUPAC5-amino-3-[(3-pentyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-1H-indol-2-one
SMILESCCCCCc1c(C=C2C(=O)Nc3ccc(N)cc32)oc2c1CCCC2
InChIInChI=1S/C22H26N2O2/c1-2-3-4-7-16-15-8-5-6-9-20(15)26-21(16)13-18-17-12-14(23)10-11-19(17)24-22(18)25/h10-13H,2-9,23H2,1H3,(H,24,25)
InChIKeySRIMPPCFWFSRGL-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.97
Rot. Bonds5

About 5-amino-3-[(3-pentyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-1H-indol-2-one

5-amino-3-[(3-pentyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-1H-indol-2-one (PubChem CID 56993073) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 5-amino-3-[(3-pentyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5-amino-3-[(3-pentyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-1H-indol-2-one
PubChem CID56993073
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name5-amino-3-[(3-pentyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-1H-indol-2-one
SMILESCCCCCc1c(C=C2C(=O)Nc3ccc(N)cc32)oc2c1CCCC2
InChIInChI=1S/C22H26N2O2/c1-2-3-4-7-16-15-8-5-6-9-20(15)26-21(16)13-18-17-12-14(23)10-11-19(17)24-22(18)25/h10-13H,2-9,23H2,1H3,(H,24,25)
InChIKeySRIMPPCFWFSRGL-UHFFFAOYSA-N
XLogP4.97
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(3-pentyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-1H-indol-2-one?
The IUPAC name of 5-amino-3-[(3-pentyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-1H-indol-2-one (CID 56993073) is 5-amino-3-[(3-pentyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for 5-amino-3-[(3-pentyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for 5-amino-3-[(3-pentyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-1H-indol-2-one is CCCCCc1c(C=C2C(=O)Nc3ccc(N)cc32)oc2c1CCCC2.
What is the InChIKey of 5-amino-3-[(3-pentyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-1H-indol-2-one?
The InChIKey is SRIMPPCFWFSRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-2-3-4-7-16-15-8-5-6-9-20(15)26-21(16)13-18-17-12-14(23)10-11-19(17)24-22(18)25/h10-13H,2-9,23H2,1H3,(H,24,25).
What are the key properties of 5-amino-3-[(3-pentyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-1H-indol-2-one?
5-amino-3-[(3-pentyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-1H-indol-2-one has a molecular weight of 350.46 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(3-pentyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 56993073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).