3,3-dimethyl-N-[1-[(6-phenoxy-3-pyridinyl)methyl]-2,3-dihydroindol-5-yl]butanamide

C26H29N3O2 — CID 11464160

IUPAC3,3-dimethyl-N-[1-[(6-phenoxy-3-pyridinyl)methyl]-2,3-dihydroindol-5-yl]butanamide
SMILESCC(C)(C)CC(=O)Nc1ccc2c(c1)CCN2Cc1ccc(Oc2ccccc2)nc1
InChIInChI=1S/C26H29N3O2/c1-26(2,3)16-24(30)28-21-10-11-23-20(15-21)13-14-29(23)18-19-9-12-25(27-17-19)31-22-7-5-4-6-8-22/h4-12,15,17H,13-14,16,18H2,1-3H3,(H,28,30)
InChIKeyVRZBOVWQXQFOCD-UHFFFAOYSA-N
MW415.54 g/mol
LogP5.81
Rot. Bonds6

About 3,3-dimethyl-N-[1-[(6-phenoxy-3-pyridinyl)methyl]-2,3-dihydroindol-5-yl]butanamide

3,3-dimethyl-N-[1-[(6-phenoxy-3-pyridinyl)methyl]-2,3-dihydroindol-5-yl]butanamide (PubChem CID 11464160) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 3,3-dimethyl-N-[1-[(6-phenoxy-3-pyridinyl)methyl]-2,3-dihydroindol-5-yl]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[1-[(6-phenoxy-3-pyridinyl)methyl]-2,3-dihydroindol-5-yl]butanamide
PubChem CID11464160
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name3,3-dimethyl-N-[1-[(6-phenoxy-3-pyridinyl)methyl]-2,3-dihydroindol-5-yl]butanamide
SMILESCC(C)(C)CC(=O)Nc1ccc2c(c1)CCN2Cc1ccc(Oc2ccccc2)nc1
InChIInChI=1S/C26H29N3O2/c1-26(2,3)16-24(30)28-21-10-11-23-20(15-21)13-14-29(23)18-19-9-12-25(27-17-19)31-22-7-5-4-6-8-22/h4-12,15,17H,13-14,16,18H2,1-3H3,(H,28,30)
InChIKeyVRZBOVWQXQFOCD-UHFFFAOYSA-N
XLogP5.81
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.54
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(1-benzyl-2-oxo-3,4-dihydroquinolin-6-yl)-3,3-dimethylbutanamide
CID 16926905
N-[1-[(4-tert-butylphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]acetamide
CID 71811983
4-[(5-acetamido-2,3-dihydroindol-1-yl)methyl]benzamide
CID 71812022
N-[1-[(4-propan-2-ylphenyl)methyl]-2,3-dihydroindol-5-yl]acetamide
CID 71811900
3,3-dimethyl-N-(1-methyl-2,3-dihydroindol-6-yl)butanamide
CID 110729245
4-[(5-acetamido-2,3-dihydroindol-1-yl)methyl]benzoic acid;4-[(5-acetamido-2,3-dihydroindol-1-yl)methyl]-N-methyl-N-phenylbenzamide;N-methylaniline
CID 159527515
N-[1-[[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-2,3-dihydroindol-5-yl]-2-(4-fluorophenyl)acetamide
CID 11420752
(1-benzyl-2,3-dihydroindol-5-yl) N-(4-phenylphenyl)carbamate
CID 86659871
3-fluoro-4-[[1-[(4-phenoxyphenyl)methyl]-2,3-dihydroindol-5-yl]oxy]benzoic acid
CID 10671452
N-(1-benzoyl-2,3-dihydroindol-5-yl)-2-phenoxyacetamide
CID 112506133
1-hydroxy-3-methyl-1-[1-[(3-phenoxyphenyl)methyl]-2,3-dihydroindol-5-yl]urea
CID 151395659
S-[(3R)-5-oxo-1-[(6-phenoxy-3-pyridinyl)methyl]pyrrolidin-3-yl] ethanethioate
CID 87950735

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[1-[(6-phenoxy-3-pyridinyl)methyl]-2,3-dihydroindol-5-yl]butanamide?
The IUPAC name of 3,3-dimethyl-N-[1-[(6-phenoxy-3-pyridinyl)methyl]-2,3-dihydroindol-5-yl]butanamide (CID 11464160) is 3,3-dimethyl-N-[1-[(6-phenoxy-3-pyridinyl)methyl]-2,3-dihydroindol-5-yl]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-[1-[(6-phenoxy-3-pyridinyl)methyl]-2,3-dihydroindol-5-yl]butanamide?
The canonical SMILES for 3,3-dimethyl-N-[1-[(6-phenoxy-3-pyridinyl)methyl]-2,3-dihydroindol-5-yl]butanamide is CC(C)(C)CC(=O)Nc1ccc2c(c1)CCN2Cc1ccc(Oc2ccccc2)nc1.
What is the InChIKey of 3,3-dimethyl-N-[1-[(6-phenoxy-3-pyridinyl)methyl]-2,3-dihydroindol-5-yl]butanamide?
The InChIKey is VRZBOVWQXQFOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-26(2,3)16-24(30)28-21-10-11-23-20(15-21)13-14-29(23)18-19-9-12-25(27-17-19)31-22-7-5-4-6-8-22/h4-12,15,17H,13-14,16,18H2,1-3H3,(H,28,30).
What are the key properties of 3,3-dimethyl-N-[1-[(6-phenoxy-3-pyridinyl)methyl]-2,3-dihydroindol-5-yl]butanamide?
3,3-dimethyl-N-[1-[(6-phenoxy-3-pyridinyl)methyl]-2,3-dihydroindol-5-yl]butanamide has a molecular weight of 415.54 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[1-[(6-phenoxy-3-pyridinyl)methyl]-2,3-dihydroindol-5-yl]butanamide is sourced from PubChem (CID 11464160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).