3-benzyl-2-[3-(2-methoxyethoxy)-4-pyridinyl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one

C25H28N2O3 — CID 160571581

IUPAC3-benzyl-2-[3-(2-methoxyethoxy)-4-pyridinyl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one
SMILESCOCCOc1cnccc1-c1[nH]c2c(c1Cc1ccccc1)C(=O)CC(C)(C)C2
InChIInChI=1S/C25H28N2O3/c1-25(2)14-20-23(21(28)15-25)19(13-17-7-5-4-6-8-17)24(27-20)18-9-10-26-16-22(18)30-12-11-29-3/h4-10,16,27H,11-15H2,1-3H3
InChIKeyRAPSEPBURAAYPQ-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.85
Rot. Bonds7

About 3-benzyl-2-[3-(2-methoxyethoxy)-4-pyridinyl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one

3-benzyl-2-[3-(2-methoxyethoxy)-4-pyridinyl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one (PubChem CID 160571581) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-benzyl-2-[3-(2-methoxyethoxy)-4-pyridinyl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one.

Molecular Properties

Compound Name3-benzyl-2-[3-(2-methoxyethoxy)-4-pyridinyl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one
PubChem CID160571581
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name3-benzyl-2-[3-(2-methoxyethoxy)-4-pyridinyl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one
SMILESCOCCOc1cnccc1-c1[nH]c2c(c1Cc1ccccc1)C(=O)CC(C)(C)C2
InChIInChI=1S/C25H28N2O3/c1-25(2)14-20-23(21(28)15-25)19(13-17-7-5-4-6-8-17)24(27-20)18-9-10-26-16-22(18)30-12-11-29-3/h4-10,16,27H,11-15H2,1-3H3
InChIKeyRAPSEPBURAAYPQ-UHFFFAOYSA-N
XLogP4.85
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-benzyl-2-[3-(2-methoxyethoxy)-4-pyridinyl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one with MolForge

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Launch Full Analysis

Related Compounds

3-benzyl-2-(3-ethoxy-4-pyridinyl)-6,6-dimethyl-5,7-dihydro-1H-indol-4-one
CID 147354196
3-[(4-benzylphenyl)methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
CID 149190220
methyl 3-benzyl-2-[3-(cyclopropylmethoxy)-4-pyridinyl]-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate
CID 159503468
2-(2-amino-4-pyridinyl)-3-benzyl-6,6-dimethyl-5,7-dihydro-1H-indol-4-one
CID 159242491
3-benzyl-2-[3-(cyclopropylmethoxy)-4-pyridinyl]-N,N-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-6-carboxamide
CID 148749410
3-benzyl-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-6-(4-methylpiperazine-1-carbonyl)-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one
CID 158794747
3-[(3,5-dichlorophenyl)methyl]-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
CID 147292718
6,6-dimethyl-3-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methyl]-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
CID 161421967
1-benzyl-N-[4-(3-benzyl-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-2-yl)-2-pyridinyl]pyrazole-4-carboxamide
CID 149463304
2-[(6,6-dimethyl-4-oxo-2-pyridin-4-yl-5,7-dihydro-1H-indol-3-yl)methyl]benzamide
CID 148941645
3-benzyl-2-[1-(3-hydroxypropyl)pyridin-1-ium-4-yl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one iodide
CID 161276453
3-anilino-6,6-dimethyl-2-(3-methyl-4-pyridinyl)-5,7-dihydro-1H-indol-4-one
CID 118607239

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[3-(2-methoxyethoxy)-4-pyridinyl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one?
The IUPAC name of 3-benzyl-2-[3-(2-methoxyethoxy)-4-pyridinyl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one (CID 160571581) is 3-benzyl-2-[3-(2-methoxyethoxy)-4-pyridinyl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one.
What is the SMILES notation for 3-benzyl-2-[3-(2-methoxyethoxy)-4-pyridinyl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one?
The canonical SMILES for 3-benzyl-2-[3-(2-methoxyethoxy)-4-pyridinyl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one is COCCOc1cnccc1-c1[nH]c2c(c1Cc1ccccc1)C(=O)CC(C)(C)C2.
What is the InChIKey of 3-benzyl-2-[3-(2-methoxyethoxy)-4-pyridinyl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one?
The InChIKey is RAPSEPBURAAYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-25(2)14-20-23(21(28)15-25)19(13-17-7-5-4-6-8-17)24(27-20)18-9-10-26-16-22(18)30-12-11-29-3/h4-10,16,27H,11-15H2,1-3H3.
What are the key properties of 3-benzyl-2-[3-(2-methoxyethoxy)-4-pyridinyl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one?
3-benzyl-2-[3-(2-methoxyethoxy)-4-pyridinyl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one has a molecular weight of 404.51 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[3-(2-methoxyethoxy)-4-pyridinyl]-6,6-dimethyl-5,7-dihydro-1H-indol-4-one is sourced from PubChem (CID 160571581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).