1-cyclooctyl-2-methyl-5-pentyl-4-phenylpyrrole-3-carboxamide

C25H36N2O — CID 3870481

IUPAC1-cyclooctyl-2-methyl-5-pentyl-4-phenylpyrrole-3-carboxamide
SMILESCCCCCc1c(-c2ccccc2)c(C(N)=O)c(C)n1C1CCCCCCC1
InChIInChI=1S/C25H36N2O/c1-3-4-9-18-22-24(20-14-10-8-11-15-20)23(25(26)28)19(2)27(22)21-16-12-6-5-7-13-17-21/h8,10-11,14-15,21H,3-7,9,12-13,16-18H2,1-2H3,(H2,26,28)
InChIKeyPGSAXSFAEHLTBD-UHFFFAOYSA-N
MW380.58 g/mol
LogP6.58
Rot. Bonds7

About 1-cyclooctyl-2-methyl-5-pentyl-4-phenylpyrrole-3-carboxamide

1-cyclooctyl-2-methyl-5-pentyl-4-phenylpyrrole-3-carboxamide (PubChem CID 3870481) has the molecular formula C25H36N2O and a molecular weight of 380.58 g/mol. Its IUPAC name is 1-cyclooctyl-2-methyl-5-pentyl-4-phenylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-cyclooctyl-2-methyl-5-pentyl-4-phenylpyrrole-3-carboxamide
PubChem CID3870481
Molecular FormulaC25H36N2O
Molecular Weight380.58 g/mol
Exact Mass380.28
IUPAC Name1-cyclooctyl-2-methyl-5-pentyl-4-phenylpyrrole-3-carboxamide
SMILESCCCCCc1c(-c2ccccc2)c(C(N)=O)c(C)n1C1CCCCCCC1
InChIInChI=1S/C25H36N2O/c1-3-4-9-18-22-24(20-14-10-8-11-15-20)23(25(26)28)19(2)27(22)21-16-12-6-5-7-13-17-21/h8,10-11,14-15,21H,3-7,9,12-13,16-18H2,1-2H3,(H2,26,28)
InChIKeyPGSAXSFAEHLTBD-UHFFFAOYSA-N
XLogP6.58
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.58
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclooctyl-2-methyl-4-(4-methylphenyl)-5-pentylpyrrole-3-carboxamide
CID 3602922
5-butyl-1-cyclopropyl-4-(4-fluorophenyl)-2-methylpyrrole-3-carboxamide
CID 3791738
1-cyclopropyl-4-(4-fluorophenyl)-2-methyl-5-propylpyrrole-3-carboxamide
CID 3787279
5-butyl-2-methyl-4-phenyl-1-undecylpyrrole-3-carboxamide
CID 3864834
2-methyl-5-pentyl-4-(4-phenylphenyl)-1-propan-2-ylpyrrole-3-carboxamide
CID 4992439
2-methyl-5-pentyl-4-phenyl-1-(2-phenylethyl)pyrrole-3-carboxamide
CID 3815467
2-methyl-1-(3-methylbutan-2-yl)-5-pentyl-4-phenylpyrrole-3-carboxamide
CID 3481691
1-benzyl-2-methyl-5-pentyl-4-(4-phenylphenyl)pyrrole-3-carboxamide
CID 3690557
1-butyl-2-methyl-4-(4-phenylphenyl)-5-propylpyrrole-3-carboxamide
CID 3744481
1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-pentyl-4-phenylpyrrole-3-carboxamide
CID 3842962
methyl 4-[4-carbamoyl-1-(2,3-dihydro-1H-inden-1-yl)-5-methyl-2-pentylpyrrol-3-yl]benzoate
CID 3745783
2-methyl-4-(4-methylphenyl)-5-pentyl-1-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide
CID 3758557

Frequently Asked Questions

What is the IUPAC name of 1-cyclooctyl-2-methyl-5-pentyl-4-phenylpyrrole-3-carboxamide?
The IUPAC name of 1-cyclooctyl-2-methyl-5-pentyl-4-phenylpyrrole-3-carboxamide (CID 3870481) is 1-cyclooctyl-2-methyl-5-pentyl-4-phenylpyrrole-3-carboxamide.
What is the SMILES notation for 1-cyclooctyl-2-methyl-5-pentyl-4-phenylpyrrole-3-carboxamide?
The canonical SMILES for 1-cyclooctyl-2-methyl-5-pentyl-4-phenylpyrrole-3-carboxamide is CCCCCc1c(-c2ccccc2)c(C(N)=O)c(C)n1C1CCCCCCC1.
What is the InChIKey of 1-cyclooctyl-2-methyl-5-pentyl-4-phenylpyrrole-3-carboxamide?
The InChIKey is PGSAXSFAEHLTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O/c1-3-4-9-18-22-24(20-14-10-8-11-15-20)23(25(26)28)19(2)27(22)21-16-12-6-5-7-13-17-21/h8,10-11,14-15,21H,3-7,9,12-13,16-18H2,1-2H3,(H2,26,28).
What are the key properties of 1-cyclooctyl-2-methyl-5-pentyl-4-phenylpyrrole-3-carboxamide?
1-cyclooctyl-2-methyl-5-pentyl-4-phenylpyrrole-3-carboxamide has a molecular weight of 380.58 g/mol, XLogP of 6.58, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclooctyl-2-methyl-5-pentyl-4-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 3870481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).