(3E)-1-benzyl-3-[[2-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1,2-dihydropyridin-6-yl]methylidene]indol-2-one

C30H23N3O2 — CID 46887386

IUPAC(3E)-1-benzyl-3-[[2-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1,2-dihydropyridin-6-yl]methylidene]indol-2-one
SMILESO=C1Nc2ccccc2/C1=C\C1C=CC=C(/C=C2/C(=O)N(Cc3ccccc3)c3ccccc32)N1
InChIInChI=1S/C30H23N3O2/c34-29-25(23-13-4-6-15-27(23)32-29)17-21-11-8-12-22(31-21)18-26-24-14-5-7-16-28(24)33(30(26)35)19-20-9-2-1-3-10-20/h1-18,21,31H,19H2,(H,32,34)/b25-17+,26-18+
InChIKeyZXWCKSVCLSTWLD-RPCRKUJJSA-N
MW457.53 g/mol
LogP5.06
Rot. Bonds4

About (3E)-1-benzyl-3-[[2-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1,2-dihydropyridin-6-yl]methylidene]indol-2-one

(3E)-1-benzyl-3-[[2-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1,2-dihydropyridin-6-yl]methylidene]indol-2-one (PubChem CID 46887386) has the molecular formula C30H23N3O2 and a molecular weight of 457.53 g/mol. Its IUPAC name is (3E)-1-benzyl-3-[[2-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1,2-dihydropyridin-6-yl]methylidene]indol-2-one.

Molecular Properties

Compound Name(3E)-1-benzyl-3-[[2-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1,2-dihydropyridin-6-yl]methylidene]indol-2-one
PubChem CID46887386
Molecular FormulaC30H23N3O2
Molecular Weight457.53 g/mol
Exact Mass457.18
IUPAC Name(3E)-1-benzyl-3-[[2-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1,2-dihydropyridin-6-yl]methylidene]indol-2-one
SMILESO=C1Nc2ccccc2/C1=C\C1C=CC=C(/C=C2/C(=O)N(Cc3ccccc3)c3ccccc32)N1
InChIInChI=1S/C30H23N3O2/c34-29-25(23-13-4-6-15-27(23)32-29)17-21-11-8-12-22(31-21)18-26-24-14-5-7-16-28(24)33(30(26)35)19-20-9-2-1-3-10-20/h1-18,21,31H,19H2,(H,32,34)/b25-17+,26-18+
InChIKeyZXWCKSVCLSTWLD-RPCRKUJJSA-N
XLogP5.06
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (3E)-1-benzyl-3-[[2-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1,2-dihydropyridin-6-yl]methylidene]indol-2-one?
The IUPAC name of (3E)-1-benzyl-3-[[2-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1,2-dihydropyridin-6-yl]methylidene]indol-2-one (CID 46887386) is (3E)-1-benzyl-3-[[2-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1,2-dihydropyridin-6-yl]methylidene]indol-2-one.
What is the SMILES notation for (3E)-1-benzyl-3-[[2-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1,2-dihydropyridin-6-yl]methylidene]indol-2-one?
The canonical SMILES for (3E)-1-benzyl-3-[[2-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1,2-dihydropyridin-6-yl]methylidene]indol-2-one is O=C1Nc2ccccc2/C1=C\C1C=CC=C(/C=C2/C(=O)N(Cc3ccccc3)c3ccccc32)N1.
What is the InChIKey of (3E)-1-benzyl-3-[[2-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1,2-dihydropyridin-6-yl]methylidene]indol-2-one?
The InChIKey is ZXWCKSVCLSTWLD-RPCRKUJJSA-N. The full InChI is InChI=1S/C30H23N3O2/c34-29-25(23-13-4-6-15-27(23)32-29)17-21-11-8-12-22(31-21)18-26-24-14-5-7-16-28(24)33(30(26)35)19-20-9-2-1-3-10-20/h1-18,21,31H,19H2,(H,32,34)/b25-17+,26-18+.
What are the key properties of (3E)-1-benzyl-3-[[2-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1,2-dihydropyridin-6-yl]methylidene]indol-2-one?
(3E)-1-benzyl-3-[[2-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1,2-dihydropyridin-6-yl]methylidene]indol-2-one has a molecular weight of 457.53 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-benzyl-3-[[2-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1,2-dihydropyridin-6-yl]methylidene]indol-2-one is sourced from PubChem (CID 46887386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).