1-(2,3-dihydroindol-1-yl)-2-[4-(3-methoxy-4-prop-2-enoxybenzoyl)piperazin-1-yl]ethanone

C25H29N3O4 — CID 52686521

IUPAC1-(2,3-dihydroindol-1-yl)-2-[4-(3-methoxy-4-prop-2-enoxybenzoyl)piperazin-1-yl]ethanone
SMILESC=CCOc1ccc(C(=O)N2CCN(CC(=O)N3CCc4ccccc43)CC2)cc1OC
InChIInChI=1S/C25H29N3O4/c1-3-16-32-22-9-8-20(17-23(22)31-2)25(30)27-14-12-26(13-15-27)18-24(29)28-11-10-19-6-4-5-7-21(19)28/h3-9,17H,1,10-16,18H2,2H3
InChIKeyUIZRSHUCCKIYGG-UHFFFAOYSA-N
MW435.52 g/mol
LogP2.61
Rot. Bonds7

About 1-(2,3-dihydroindol-1-yl)-2-[4-(3-methoxy-4-prop-2-enoxybenzoyl)piperazin-1-yl]ethanone

1-(2,3-dihydroindol-1-yl)-2-[4-(3-methoxy-4-prop-2-enoxybenzoyl)piperazin-1-yl]ethanone (PubChem CID 52686521) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-[4-(3-methoxy-4-prop-2-enoxybenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-[4-(3-methoxy-4-prop-2-enoxybenzoyl)piperazin-1-yl]ethanone
PubChem CID52686521
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-[4-(3-methoxy-4-prop-2-enoxybenzoyl)piperazin-1-yl]ethanone
SMILESC=CCOc1ccc(C(=O)N2CCN(CC(=O)N3CCc4ccccc43)CC2)cc1OC
InChIInChI=1S/C25H29N3O4/c1-3-16-32-22-9-8-20(17-23(22)31-2)25(30)27-14-12-26(13-15-27)18-24(29)28-11-10-19-6-4-5-7-21(19)28/h3-9,17H,1,10-16,18H2,2H3
InChIKeyUIZRSHUCCKIYGG-UHFFFAOYSA-N
XLogP2.61
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(2,3-dihydroindol-1-yl)-2-[4-(3-methoxy-4-prop-2-enoxybenzoyl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

[4-(2,3-dimethylphenyl)piperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone
CID 27259483
N-(2,6-dimethylphenyl)-2-[4-(3-methoxy-4-prop-2-enoxybenzoyl)piperazin-1-yl]acetamide
CID 24547645
4-(3-methoxy-4-prop-2-enoxybenzoyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 32504642
[4-(benzenesulfonyl)piperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone
CID 27510394
(3-bromo-4-methoxyphenyl)-(2,3-dihydroindol-1-yl)methanone
CID 675985
(3-methoxy-4-prop-2-enoxyphenyl)-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone
CID 51278593
2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 46662988
2-[4-[2-(difluoromethyl)-3H-benzimidazole-5-carbonyl]piperazin-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 56561355
1-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one
CID 166406128
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone
CID 32741288
2,3-dihydroindol-1-yl-(3,4-dimethylphenyl)methanone
CID 669367
2,3-dihydroindol-1-yl-(4-methoxy-3-nitrophenyl)methanone
CID 786941

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[4-(3-methoxy-4-prop-2-enoxybenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[4-(3-methoxy-4-prop-2-enoxybenzoyl)piperazin-1-yl]ethanone (CID 52686521) is 1-(2,3-dihydroindol-1-yl)-2-[4-(3-methoxy-4-prop-2-enoxybenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-[4-(3-methoxy-4-prop-2-enoxybenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-[4-(3-methoxy-4-prop-2-enoxybenzoyl)piperazin-1-yl]ethanone is C=CCOc1ccc(C(=O)N2CCN(CC(=O)N3CCc4ccccc43)CC2)cc1OC.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-[4-(3-methoxy-4-prop-2-enoxybenzoyl)piperazin-1-yl]ethanone?
The InChIKey is UIZRSHUCCKIYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-3-16-32-22-9-8-20(17-23(22)31-2)25(30)27-14-12-26(13-15-27)18-24(29)28-11-10-19-6-4-5-7-21(19)28/h3-9,17H,1,10-16,18H2,2H3.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-[4-(3-methoxy-4-prop-2-enoxybenzoyl)piperazin-1-yl]ethanone?
1-(2,3-dihydroindol-1-yl)-2-[4-(3-methoxy-4-prop-2-enoxybenzoyl)piperazin-1-yl]ethanone has a molecular weight of 435.52 g/mol, XLogP of 2.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-2-[4-(3-methoxy-4-prop-2-enoxybenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 52686521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).