[1-[(4-methylphenyl)methyl]-4-prop-2-enoxyindol-2-yl]-piperidin-1-ylmethanone

C25H28N2O2 — CID 42667129

IUPAC[1-[(4-methylphenyl)methyl]-4-prop-2-enoxyindol-2-yl]-piperidin-1-ylmethanone
SMILESC=CCOc1cccc2c1cc(C(=O)N1CCCCC1)n2Cc1ccc(C)cc1
InChIInChI=1S/C25H28N2O2/c1-3-16-29-24-9-7-8-22-21(24)17-23(25(28)26-14-5-4-6-15-26)27(22)18-20-12-10-19(2)11-13-20/h3,7-13,17H,1,4-6,14-16,18H2,2H3
InChIKeyNZLJFXPLVNDCSH-UHFFFAOYSA-N
MW388.51 g/mol
LogP5.19
Rot. Bonds6

About [1-[(4-methylphenyl)methyl]-4-prop-2-enoxyindol-2-yl]-piperidin-1-ylmethanone

[1-[(4-methylphenyl)methyl]-4-prop-2-enoxyindol-2-yl]-piperidin-1-ylmethanone (PubChem CID 42667129) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is [1-[(4-methylphenyl)methyl]-4-prop-2-enoxyindol-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[(4-methylphenyl)methyl]-4-prop-2-enoxyindol-2-yl]-piperidin-1-ylmethanone
PubChem CID42667129
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC Name[1-[(4-methylphenyl)methyl]-4-prop-2-enoxyindol-2-yl]-piperidin-1-ylmethanone
SMILESC=CCOc1cccc2c1cc(C(=O)N1CCCCC1)n2Cc1ccc(C)cc1
InChIInChI=1S/C25H28N2O2/c1-3-16-29-24-9-7-8-22-21(24)17-23(25(28)26-14-5-4-6-15-26)27(22)18-20-12-10-19(2)11-13-20/h3,7-13,17H,1,4-6,14-16,18H2,2H3
InChIKeyNZLJFXPLVNDCSH-UHFFFAOYSA-N
XLogP5.19
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 55.19
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

[1-[(2,6-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]-pyrrolidin-1-ylmethanone
CID 42667209
1-[(4-methylphenyl)methyl]-4-prop-2-enoxy-N-(2-pyrrolidin-1-ylethyl)indole-2-carboxamide
CID 42807246
N-tert-butyl-1-[(4-methylphenyl)methyl]-4-prop-2-enoxyindole-2-carboxamide
CID 42667127
N-[(2R)-butan-2-yl]-1-[(4-methylphenyl)methyl]-4-prop-2-enoxyindole-2-carboxamide
CID 93127425
N-[(2S)-butan-2-yl]-1-[(4-methylphenyl)methyl]-4-prop-2-enoxyindole-2-carboxamide
CID 93127426
(4-benzylpiperazin-1-yl)-[1-[(2,6-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]methanone
CID 42667216
4-ethoxy-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 42804741
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(3-fluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]methanone
CID 42667050
[1-benzyl-4-[(2S)-butan-2-yl]oxyindol-2-yl]-pyrrolidin-1-ylmethanone
CID 93077137
(1-benzyl-4-butan-2-yloxyindol-2-yl)-pyrrolidin-1-ylmethanone
CID 42666991
[1-[(2,5-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]-(4-ethylpiperazin-1-yl)methanone
CID 42667233
[2-methyl-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
CID 46039472

Frequently Asked Questions

What is the IUPAC name of [1-[(4-methylphenyl)methyl]-4-prop-2-enoxyindol-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [1-[(4-methylphenyl)methyl]-4-prop-2-enoxyindol-2-yl]-piperidin-1-ylmethanone (CID 42667129) is [1-[(4-methylphenyl)methyl]-4-prop-2-enoxyindol-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [1-[(4-methylphenyl)methyl]-4-prop-2-enoxyindol-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [1-[(4-methylphenyl)methyl]-4-prop-2-enoxyindol-2-yl]-piperidin-1-ylmethanone is C=CCOc1cccc2c1cc(C(=O)N1CCCCC1)n2Cc1ccc(C)cc1.
What is the InChIKey of [1-[(4-methylphenyl)methyl]-4-prop-2-enoxyindol-2-yl]-piperidin-1-ylmethanone?
The InChIKey is NZLJFXPLVNDCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-3-16-29-24-9-7-8-22-21(24)17-23(25(28)26-14-5-4-6-15-26)27(22)18-20-12-10-19(2)11-13-20/h3,7-13,17H,1,4-6,14-16,18H2,2H3.
What are the key properties of [1-[(4-methylphenyl)methyl]-4-prop-2-enoxyindol-2-yl]-piperidin-1-ylmethanone?
[1-[(4-methylphenyl)methyl]-4-prop-2-enoxyindol-2-yl]-piperidin-1-ylmethanone has a molecular weight of 388.51 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-methylphenyl)methyl]-4-prop-2-enoxyindol-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 42667129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).