[1-[(2,6-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]-pyrrolidin-1-ylmethanone

C23H22F2N2O2 — CID 42667209

IUPAC[1-[(2,6-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]-pyrrolidin-1-ylmethanone
SMILESC=CCOc1cccc2c1cc(C(=O)N1CCCC1)n2Cc1c(F)cccc1F
InChIInChI=1S/C23H22F2N2O2/c1-2-13-29-22-10-6-9-20-16(22)14-21(23(28)26-11-3-4-12-26)27(20)15-17-18(24)7-5-8-19(17)25/h2,5-10,14H,1,3-4,11-13,15H2
InChIKeyMRODMRICEYJEEI-UHFFFAOYSA-N
MW396.44 g/mol
LogP4.77
Rot. Bonds6

About [1-[(2,6-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]-pyrrolidin-1-ylmethanone

[1-[(2,6-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 42667209) has the molecular formula C23H22F2N2O2 and a molecular weight of 396.44 g/mol. Its IUPAC name is [1-[(2,6-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[(2,6-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID42667209
Molecular FormulaC23H22F2N2O2
Molecular Weight396.44 g/mol
Exact Mass396.16
IUPAC Name[1-[(2,6-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]-pyrrolidin-1-ylmethanone
SMILESC=CCOc1cccc2c1cc(C(=O)N1CCCC1)n2Cc1c(F)cccc1F
InChIInChI=1S/C23H22F2N2O2/c1-2-13-29-22-10-6-9-20-16(22)14-21(23(28)26-11-3-4-12-26)27(20)15-17-18(24)7-5-8-19(17)25/h2,5-10,14H,1,3-4,11-13,15H2
InChIKeyMRODMRICEYJEEI-UHFFFAOYSA-N
XLogP4.77
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-benzylpiperazin-1-yl)-[1-[(2,6-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]methanone
CID 42667216
[1-[(4-methylphenyl)methyl]-4-prop-2-enoxyindol-2-yl]-piperidin-1-ylmethanone
CID 42667129
[1-[(2,5-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]-(4-ethylpiperazin-1-yl)methanone
CID 42667233
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(3-fluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]methanone
CID 42667050
1-[(2,4-difluorophenyl)methyl]-4-prop-2-enoxy-N-propylindole-2-carboxamide
CID 42805833
1-[(4-methylphenyl)methyl]-4-prop-2-enoxy-N-(2-pyrrolidin-1-ylethyl)indole-2-carboxamide
CID 42807246
3-[1-[1-[(3-fluorophenyl)methyl]-4-prop-2-enoxyindole-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 83279314
1-[(3,4-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-prop-2-enoxyindole-2-carboxamide
CID 42807293
ethyl 1-(1-but-2-enyl-4-prop-2-enoxyindole-2-carbonyl)piperidine-4-carboxylate
CID 71958234
[1-benzyl-4-[(2S)-butan-2-yl]oxyindol-2-yl]-pyrrolidin-1-ylmethanone
CID 93077137
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[(Z)-but-2-enyl]-4-prop-2-enoxyindol-2-yl]methanone
CID 42667161
N-(2-methoxyethyl)-1-[(4-methylphenyl)methyl]-4-prop-2-enoxyindole-2-carboxamide
CID 42667137

Frequently Asked Questions

What is the IUPAC name of [1-[(2,6-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-[(2,6-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]-pyrrolidin-1-ylmethanone (CID 42667209) is [1-[(2,6-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-[(2,6-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-[(2,6-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]-pyrrolidin-1-ylmethanone is C=CCOc1cccc2c1cc(C(=O)N1CCCC1)n2Cc1c(F)cccc1F.
What is the InChIKey of [1-[(2,6-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is MRODMRICEYJEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N2O2/c1-2-13-29-22-10-6-9-20-16(22)14-21(23(28)26-11-3-4-12-26)27(20)15-17-18(24)7-5-8-19(17)25/h2,5-10,14H,1,3-4,11-13,15H2.
What are the key properties of [1-[(2,6-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]-pyrrolidin-1-ylmethanone?
[1-[(2,6-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 396.44 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2,6-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 42667209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).