(3E)-1-[(3,3-dimethylpiperidin-1-yl)methyl]-3-(1H-indol-3-ylmethylidene)indol-2-one

C25H27N3O — CID 11978232

IUPAC(3E)-1-[(3,3-dimethylpiperidin-1-yl)methyl]-3-(1H-indol-3-ylmethylidene)indol-2-one
SMILESCC1(C)CCCN(CN2C(=O)/C(=C/c3c[nH]c4ccccc34)c3ccccc32)C1
InChIInChI=1S/C25H27N3O/c1-25(2)12-7-13-27(16-25)17-28-23-11-6-4-9-20(23)21(24(28)29)14-18-15-26-22-10-5-3-8-19(18)22/h3-6,8-11,14-15,26H,7,12-13,16-17H2,1-2H3/b21-14+
InChIKeyJSOJPUQOODILBM-KGENOOAVSA-N
MW385.51 g/mol
LogP5.13
Rot. Bonds3

About (3E)-1-[(3,3-dimethylpiperidin-1-yl)methyl]-3-(1H-indol-3-ylmethylidene)indol-2-one

(3E)-1-[(3,3-dimethylpiperidin-1-yl)methyl]-3-(1H-indol-3-ylmethylidene)indol-2-one (PubChem CID 11978232) has the molecular formula C25H27N3O and a molecular weight of 385.51 g/mol. Its IUPAC name is (3E)-1-[(3,3-dimethylpiperidin-1-yl)methyl]-3-(1H-indol-3-ylmethylidene)indol-2-one.

Molecular Properties

Compound Name(3E)-1-[(3,3-dimethylpiperidin-1-yl)methyl]-3-(1H-indol-3-ylmethylidene)indol-2-one
PubChem CID11978232
Molecular FormulaC25H27N3O
Molecular Weight385.51 g/mol
Exact Mass385.22
IUPAC Name(3E)-1-[(3,3-dimethylpiperidin-1-yl)methyl]-3-(1H-indol-3-ylmethylidene)indol-2-one
SMILESCC1(C)CCCN(CN2C(=O)/C(=C/c3c[nH]c4ccccc34)c3ccccc32)C1
InChIInChI=1S/C25H27N3O/c1-25(2)12-7-13-27(16-25)17-28-23-11-6-4-9-20(23)21(24(28)29)14-18-15-26-22-10-5-3-8-19(18)22/h3-6,8-11,14-15,26H,7,12-13,16-17H2,1-2H3/b21-14+
InChIKeyJSOJPUQOODILBM-KGENOOAVSA-N
XLogP5.13
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-[(3,3-dimethylpiperidin-1-yl)methyl]-3-(1H-indol-3-ylmethylidene)indol-2-one?
The IUPAC name of (3E)-1-[(3,3-dimethylpiperidin-1-yl)methyl]-3-(1H-indol-3-ylmethylidene)indol-2-one (CID 11978232) is (3E)-1-[(3,3-dimethylpiperidin-1-yl)methyl]-3-(1H-indol-3-ylmethylidene)indol-2-one.
What is the SMILES notation for (3E)-1-[(3,3-dimethylpiperidin-1-yl)methyl]-3-(1H-indol-3-ylmethylidene)indol-2-one?
The canonical SMILES for (3E)-1-[(3,3-dimethylpiperidin-1-yl)methyl]-3-(1H-indol-3-ylmethylidene)indol-2-one is CC1(C)CCCN(CN2C(=O)/C(=C/c3c[nH]c4ccccc34)c3ccccc32)C1.
What is the InChIKey of (3E)-1-[(3,3-dimethylpiperidin-1-yl)methyl]-3-(1H-indol-3-ylmethylidene)indol-2-one?
The InChIKey is JSOJPUQOODILBM-KGENOOAVSA-N. The full InChI is InChI=1S/C25H27N3O/c1-25(2)12-7-13-27(16-25)17-28-23-11-6-4-9-20(23)21(24(28)29)14-18-15-26-22-10-5-3-8-19(18)22/h3-6,8-11,14-15,26H,7,12-13,16-17H2,1-2H3/b21-14+.
What are the key properties of (3E)-1-[(3,3-dimethylpiperidin-1-yl)methyl]-3-(1H-indol-3-ylmethylidene)indol-2-one?
(3E)-1-[(3,3-dimethylpiperidin-1-yl)methyl]-3-(1H-indol-3-ylmethylidene)indol-2-one has a molecular weight of 385.51 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[(3,3-dimethylpiperidin-1-yl)methyl]-3-(1H-indol-3-ylmethylidene)indol-2-one is sourced from PubChem (CID 11978232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).