[1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methylpyrrol-3-yl]-cyclopropylmethanone

C30H43NO — CID 118544985

IUPAC[1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methylpyrrol-3-yl]-cyclopropylmethanone
SMILESCc1c(C(=O)C2CC2)cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)n1CC1CCCCC1
InChIInChI=1S/C30H43NO/c1-20-26(28(32)22-13-14-22)18-27(31(20)19-21-11-9-8-10-12-21)23-15-24(29(2,3)4)17-25(16-23)30(5,6)7/h15-18,21-22H,8-14,19H2,1-7H3
InChIKeyFCFWXZLSEFYQDK-UHFFFAOYSA-N
MW433.68 g/mol
LogP8.23
Rot. Bonds5

About [1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methylpyrrol-3-yl]-cyclopropylmethanone

[1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methylpyrrol-3-yl]-cyclopropylmethanone (PubChem CID 118544985) has the molecular formula C30H43NO and a molecular weight of 433.68 g/mol. Its IUPAC name is [1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methylpyrrol-3-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methylpyrrol-3-yl]-cyclopropylmethanone
PubChem CID118544985
Molecular FormulaC30H43NO
Molecular Weight433.68 g/mol
Exact Mass433.33
IUPAC Name[1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methylpyrrol-3-yl]-cyclopropylmethanone
SMILESCc1c(C(=O)C2CC2)cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)n1CC1CCCCC1
InChIInChI=1S/C30H43NO/c1-20-26(28(32)22-13-14-22)18-27(31(20)19-21-11-9-8-10-12-21)23-15-24(29(2,3)4)17-25(16-23)30(5,6)7/h15-18,21-22H,8-14,19H2,1-7H3
InChIKeyFCFWXZLSEFYQDK-UHFFFAOYSA-N
XLogP8.23
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.68
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methyl-N-[(3-methyloxetan-3-yl)methyl]pyrrole-3-carboxamide
CID 71566779
5-[3,5-bis(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxylic acid;piperidin-1-amine
CID 162621686
5-[3,5-bis(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-piperidin-1-ylpyrrole-3-carboxamide
CID 58999141
3-tert-butyl-5-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]benzamide
CID 70913607
5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-1-(cyclohexylmethyl)-N-(2,2-dimethyl-3-methylsulfonylpropyl)-2-methylpyrrole-3-carboxamide
CID 149175856
1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-ethylpyrrole-3-sulfonamide
CID 70913716
3-tert-butyl-5-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-N-methyl-N-(2-methylpropyl)benzamide
CID 70913675
5-[3-tert-butyl-5-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-(2-morpholin-4-ylethyl)pyrrole-3-sulfonamide
CID 70913497
5-(4-cyanophenyl)-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide
CID 3744019
2,4-dichloro-1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)pyrrole-3-sulfonamide
CID 70913853
4-[[1-(cyclohexylmethyl)-2-methyl-5-[3-methyl-5-(1-methylcyclopropyl)phenyl]pyrrole-3-carbonyl]amino]-2,2-dimethylbutanoic acid
CID 146357562
N-tert-butyl-3-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-5-(trifluoromethyl)benzamide
CID 70913676

Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methylpyrrol-3-yl]-cyclopropylmethanone?
The IUPAC name of [1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methylpyrrol-3-yl]-cyclopropylmethanone (CID 118544985) is [1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methylpyrrol-3-yl]-cyclopropylmethanone.
What is the SMILES notation for [1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methylpyrrol-3-yl]-cyclopropylmethanone?
The canonical SMILES for [1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methylpyrrol-3-yl]-cyclopropylmethanone is Cc1c(C(=O)C2CC2)cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)n1CC1CCCCC1.
What is the InChIKey of [1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methylpyrrol-3-yl]-cyclopropylmethanone?
The InChIKey is FCFWXZLSEFYQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43NO/c1-20-26(28(32)22-13-14-22)18-27(31(20)19-21-11-9-8-10-12-21)23-15-24(29(2,3)4)17-25(16-23)30(5,6)7/h15-18,21-22H,8-14,19H2,1-7H3.
What are the key properties of [1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methylpyrrol-3-yl]-cyclopropylmethanone?
[1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methylpyrrol-3-yl]-cyclopropylmethanone has a molecular weight of 433.68 g/mol, XLogP of 8.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methylpyrrol-3-yl]-cyclopropylmethanone is sourced from PubChem (CID 118544985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).