1-[3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-5,6-dimethoxyindol-1-yl]-3,3-dimethylpent-4-yn-1-one

C29H32N2O3 — CID 11059524

IUPAC1-[3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-5,6-dimethoxyindol-1-yl]-3,3-dimethylpent-4-yn-1-one
SMILESC#CC(C)(C)CC(=O)n1cc(C2=CCCN(Cc3ccccc3)C2)c2cc(OC)c(OC)cc21
InChIInChI=1S/C29H32N2O3/c1-6-29(2,3)17-28(32)31-20-24(23-15-26(33-4)27(34-5)16-25(23)31)22-13-10-14-30(19-22)18-21-11-8-7-9-12-21/h1,7-9,11-13,15-16,20H,10,14,17-19H2,2-5H3
InChIKeyVTAXZALFSRFUHC-UHFFFAOYSA-N
MW456.59 g/mol
LogP5.64
Rot. Bonds7

About 1-[3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-5,6-dimethoxyindol-1-yl]-3,3-dimethylpent-4-yn-1-one

1-[3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-5,6-dimethoxyindol-1-yl]-3,3-dimethylpent-4-yn-1-one (PubChem CID 11059524) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is 1-[3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-5,6-dimethoxyindol-1-yl]-3,3-dimethylpent-4-yn-1-one.

Molecular Properties

Compound Name1-[3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-5,6-dimethoxyindol-1-yl]-3,3-dimethylpent-4-yn-1-one
PubChem CID11059524
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Name1-[3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-5,6-dimethoxyindol-1-yl]-3,3-dimethylpent-4-yn-1-one
SMILESC#CC(C)(C)CC(=O)n1cc(C2=CCCN(Cc3ccccc3)C2)c2cc(OC)c(OC)cc21
InChIInChI=1S/C29H32N2O3/c1-6-29(2,3)17-28(32)31-20-24(23-15-26(33-4)27(34-5)16-25(23)31)22-13-10-14-30(19-22)18-21-11-8-7-9-12-21/h1,7-9,11-13,15-16,20H,10,14,17-19H2,2-5H3
InChIKeyVTAXZALFSRFUHC-UHFFFAOYSA-N
XLogP5.64
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-7-methoxy-1H-indole
CID 168941512
1-benzyl-3-(1-benzyl-5,6-dimethoxyindol-3-yl)-5,6-dimethoxyindole
CID 25140580
3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)phenol;(E)-4-methoxy-4-oxobut-2-enoate
CID 20502636
3-(azepan-1-yl)-3-(2-methoxyphenyl)butanoic acid
CID 64527131
1-benzyl-5,6-dimethoxyindole-3-carbaldehyde
CID 54532101
1-benzyl-5-(4-chlorophenyl)-3,6-dihydro-2H-pyridine
CID 141269608
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 59451825
1-benzyl-4-(2-bromo-4,5-dimethoxyphenyl)sulfonylpiperazine
CID 27658453
2-(3-benzyl-6,7-dimethoxy-2,4-dioxoquinazolin-1-yl)acetic acid
CID 95914099
1-[3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]pent-4-en-1-one
CID 10525433
1-benzyl-5-(3-fluorophenyl)-3,6-dihydro-2H-pyridine
CID 19095580
(4-benzylpiperazin-1-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 108989464

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-5,6-dimethoxyindol-1-yl]-3,3-dimethylpent-4-yn-1-one?
The IUPAC name of 1-[3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-5,6-dimethoxyindol-1-yl]-3,3-dimethylpent-4-yn-1-one (CID 11059524) is 1-[3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-5,6-dimethoxyindol-1-yl]-3,3-dimethylpent-4-yn-1-one.
What is the SMILES notation for 1-[3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-5,6-dimethoxyindol-1-yl]-3,3-dimethylpent-4-yn-1-one?
The canonical SMILES for 1-[3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-5,6-dimethoxyindol-1-yl]-3,3-dimethylpent-4-yn-1-one is C#CC(C)(C)CC(=O)n1cc(C2=CCCN(Cc3ccccc3)C2)c2cc(OC)c(OC)cc21.
What is the InChIKey of 1-[3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-5,6-dimethoxyindol-1-yl]-3,3-dimethylpent-4-yn-1-one?
The InChIKey is VTAXZALFSRFUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-6-29(2,3)17-28(32)31-20-24(23-15-26(33-4)27(34-5)16-25(23)31)22-13-10-14-30(19-22)18-21-11-8-7-9-12-21/h1,7-9,11-13,15-16,20H,10,14,17-19H2,2-5H3.
What are the key properties of 1-[3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-5,6-dimethoxyindol-1-yl]-3,3-dimethylpent-4-yn-1-one?
1-[3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-5,6-dimethoxyindol-1-yl]-3,3-dimethylpent-4-yn-1-one has a molecular weight of 456.59 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-5,6-dimethoxyindol-1-yl]-3,3-dimethylpent-4-yn-1-one is sourced from PubChem (CID 11059524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).