[1-[(3,5-dimethylphenyl)methyl]-4-methoxyindol-3-yl]-[2-(1-hydroxyethenyl)pyrrolidin-1-yl]methanone

C25H28N2O3 — CID 71595693

IUPAC[1-[(3,5-dimethylphenyl)methyl]-4-methoxyindol-3-yl]-[2-(1-hydroxyethenyl)pyrrolidin-1-yl]methanone
SMILESC=C(O)C1CCCN1C(=O)c1cn(Cc2cc(C)cc(C)c2)c2cccc(OC)c12
InChIInChI=1S/C25H28N2O3/c1-16-11-17(2)13-19(12-16)14-26-15-20(24-22(26)7-5-9-23(24)30-4)25(29)27-10-6-8-21(27)18(3)28/h5,7,9,11-13,15,21,28H,3,6,8,10,14H2,1-2,4H3
InChIKeyFVCJSOBLOXFWEA-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.99
Rot. Bonds5

About [1-[(3,5-dimethylphenyl)methyl]-4-methoxyindol-3-yl]-[2-(1-hydroxyethenyl)pyrrolidin-1-yl]methanone

[1-[(3,5-dimethylphenyl)methyl]-4-methoxyindol-3-yl]-[2-(1-hydroxyethenyl)pyrrolidin-1-yl]methanone (PubChem CID 71595693) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is [1-[(3,5-dimethylphenyl)methyl]-4-methoxyindol-3-yl]-[2-(1-hydroxyethenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(3,5-dimethylphenyl)methyl]-4-methoxyindol-3-yl]-[2-(1-hydroxyethenyl)pyrrolidin-1-yl]methanone
PubChem CID71595693
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name[1-[(3,5-dimethylphenyl)methyl]-4-methoxyindol-3-yl]-[2-(1-hydroxyethenyl)pyrrolidin-1-yl]methanone
SMILESC=C(O)C1CCCN1C(=O)c1cn(Cc2cc(C)cc(C)c2)c2cccc(OC)c12
InChIInChI=1S/C25H28N2O3/c1-16-11-17(2)13-19(12-16)14-26-15-20(24-22(26)7-5-9-23(24)30-4)25(29)27-10-6-8-21(27)18(3)28/h5,7,9,11-13,15,21,28H,3,6,8,10,14H2,1-2,4H3
InChIKeyFVCJSOBLOXFWEA-UHFFFAOYSA-N
XLogP4.99
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

Jwh 250
CID 44397540
2-(4-Methoxyphenyl)-1-(1-pentylindol-3-YL)ethanone
CID 44397641
SR-18
CID 53394099
PD-0333941
CID 10134976
4-(benzyloxy)-1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole
CID 11517940
4-methoxy-1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole
CID 11595817
1-[2-(2,5-dimethylphenoxy)ethyl]indole-3-carboxylic Acid
CID 7345532
1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-1H-indol-3-yl)ethane-1,2-dione
CID 506242
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(4-methoxy-1H-indol-3-yl)ethane-1,2-dione
CID 506330
5-[2-[2-(2-Ethylphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide
CID 123387804
1-[1-(2-o-Tolyloxy-ethyl)-1H-indol-3-yl]-ethanone
CID 951675
JWH 073 4-hydroxyindole metabolite
CID 53394452

Frequently Asked Questions

What is the IUPAC name of [1-[(3,5-dimethylphenyl)methyl]-4-methoxyindol-3-yl]-[2-(1-hydroxyethenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [1-[(3,5-dimethylphenyl)methyl]-4-methoxyindol-3-yl]-[2-(1-hydroxyethenyl)pyrrolidin-1-yl]methanone (CID 71595693) is [1-[(3,5-dimethylphenyl)methyl]-4-methoxyindol-3-yl]-[2-(1-hydroxyethenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-[(3,5-dimethylphenyl)methyl]-4-methoxyindol-3-yl]-[2-(1-hydroxyethenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [1-[(3,5-dimethylphenyl)methyl]-4-methoxyindol-3-yl]-[2-(1-hydroxyethenyl)pyrrolidin-1-yl]methanone is C=C(O)C1CCCN1C(=O)c1cn(Cc2cc(C)cc(C)c2)c2cccc(OC)c12.
What is the InChIKey of [1-[(3,5-dimethylphenyl)methyl]-4-methoxyindol-3-yl]-[2-(1-hydroxyethenyl)pyrrolidin-1-yl]methanone?
The InChIKey is FVCJSOBLOXFWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-16-11-17(2)13-19(12-16)14-26-15-20(24-22(26)7-5-9-23(24)30-4)25(29)27-10-6-8-21(27)18(3)28/h5,7,9,11-13,15,21,28H,3,6,8,10,14H2,1-2,4H3.
What are the key properties of [1-[(3,5-dimethylphenyl)methyl]-4-methoxyindol-3-yl]-[2-(1-hydroxyethenyl)pyrrolidin-1-yl]methanone?
[1-[(3,5-dimethylphenyl)methyl]-4-methoxyindol-3-yl]-[2-(1-hydroxyethenyl)pyrrolidin-1-yl]methanone has a molecular weight of 404.51 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,5-dimethylphenyl)methyl]-4-methoxyindol-3-yl]-[2-(1-hydroxyethenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 71595693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).