2-(3-acetylindol-1-yl)-1-[2-[(3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)methylamino]pyrrolidin-1-yl]ethanone

C23H25ClFN3O2 — CID 130322511

IUPAC2-(3-acetylindol-1-yl)-1-[2-[(3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)methylamino]pyrrolidin-1-yl]ethanone
SMILESCC(=O)c1cn(CC(=O)N2CCCC2NCC2CC=CC(Cl)=C2F)c2ccccc12
InChIInChI=1S/C23H25ClFN3O2/c1-15(29)18-13-27(20-9-3-2-7-17(18)20)14-22(30)28-11-5-10-21(28)26-12-16-6-4-8-19(24)23(16)25/h2-4,7-9,13,16,21,26H,5-6,10-12,14H2,1H3
InChIKeyKZHIOICODYHCEY-UHFFFAOYSA-N
MW429.92 g/mol
LogP4.38
Rot. Bonds6

About 2-(3-acetylindol-1-yl)-1-[2-[(3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)methylamino]pyrrolidin-1-yl]ethanone

2-(3-acetylindol-1-yl)-1-[2-[(3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)methylamino]pyrrolidin-1-yl]ethanone (PubChem CID 130322511) has the molecular formula C23H25ClFN3O2 and a molecular weight of 429.92 g/mol. Its IUPAC name is 2-(3-acetylindol-1-yl)-1-[2-[(3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)methylamino]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-acetylindol-1-yl)-1-[2-[(3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)methylamino]pyrrolidin-1-yl]ethanone
PubChem CID130322511
Molecular FormulaC23H25ClFN3O2
Molecular Weight429.92 g/mol
Exact Mass429.16
IUPAC Name2-(3-acetylindol-1-yl)-1-[2-[(3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)methylamino]pyrrolidin-1-yl]ethanone
SMILESCC(=O)c1cn(CC(=O)N2CCCC2NCC2CC=CC(Cl)=C2F)c2ccccc12
InChIInChI=1S/C23H25ClFN3O2/c1-15(29)18-13-27(20-9-3-2-7-17(18)20)14-22(30)28-11-5-10-21(28)26-12-16-6-4-8-19(24)23(16)25/h2-4,7-9,13,16,21,26H,5-6,10-12,14H2,1H3
InChIKeyKZHIOICODYHCEY-UHFFFAOYSA-N
XLogP4.38
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.92
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylindol-1-yl)-1-[2-[(3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)methylamino]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3-acetylindol-1-yl)-1-[2-[(3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)methylamino]pyrrolidin-1-yl]ethanone (CID 130322511) is 2-(3-acetylindol-1-yl)-1-[2-[(3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)methylamino]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-acetylindol-1-yl)-1-[2-[(3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)methylamino]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3-acetylindol-1-yl)-1-[2-[(3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)methylamino]pyrrolidin-1-yl]ethanone is CC(=O)c1cn(CC(=O)N2CCCC2NCC2CC=CC(Cl)=C2F)c2ccccc12.
What is the InChIKey of 2-(3-acetylindol-1-yl)-1-[2-[(3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)methylamino]pyrrolidin-1-yl]ethanone?
The InChIKey is KZHIOICODYHCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O2/c1-15(29)18-13-27(20-9-3-2-7-17(18)20)14-22(30)28-11-5-10-21(28)26-12-16-6-4-8-19(24)23(16)25/h2-4,7-9,13,16,21,26H,5-6,10-12,14H2,1H3.
What are the key properties of 2-(3-acetylindol-1-yl)-1-[2-[(3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)methylamino]pyrrolidin-1-yl]ethanone?
2-(3-acetylindol-1-yl)-1-[2-[(3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)methylamino]pyrrolidin-1-yl]ethanone has a molecular weight of 429.92 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylindol-1-yl)-1-[2-[(3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)methylamino]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 130322511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).