1-[4-[5-(4-chlorophenyl)-1-[2-methyl-5-(2-methylpropyl)phenyl]pyrrol-2-yl]phenyl]-5-(dimethylamino)pentan-1-one

C34H39ClN2O — CID 161445580

IUPAC1-[4-[5-(4-chlorophenyl)-1-[2-methyl-5-(2-methylpropyl)phenyl]pyrrol-2-yl]phenyl]-5-(dimethylamino)pentan-1-one
SMILESCc1ccc(CC(C)C)cc1-n1c(-c2ccc(Cl)cc2)ccc1-c1ccc(C(=O)CCCCN(C)C)cc1
InChIInChI=1S/C34H39ClN2O/c1-24(2)22-26-10-9-25(3)33(23-26)37-31(19-20-32(37)28-15-17-30(35)18-16-28)27-11-13-29(14-12-27)34(38)8-6-7-21-36(4)5/h9-20,23-24H,6-8,21-22H2,1-5H3
InChIKeyVZVSIQHQBKHPIE-UHFFFAOYSA-N
MW527.15 g/mol
LogP8.89
Rot. Bonds11

About 1-[4-[5-(4-chlorophenyl)-1-[2-methyl-5-(2-methylpropyl)phenyl]pyrrol-2-yl]phenyl]-5-(dimethylamino)pentan-1-one

1-[4-[5-(4-chlorophenyl)-1-[2-methyl-5-(2-methylpropyl)phenyl]pyrrol-2-yl]phenyl]-5-(dimethylamino)pentan-1-one (PubChem CID 161445580) has the molecular formula C34H39ClN2O and a molecular weight of 527.15 g/mol. Its IUPAC name is 1-[4-[5-(4-chlorophenyl)-1-[2-methyl-5-(2-methylpropyl)phenyl]pyrrol-2-yl]phenyl]-5-(dimethylamino)pentan-1-one.

Molecular Properties

Compound Name1-[4-[5-(4-chlorophenyl)-1-[2-methyl-5-(2-methylpropyl)phenyl]pyrrol-2-yl]phenyl]-5-(dimethylamino)pentan-1-one
PubChem CID161445580
Molecular FormulaC34H39ClN2O
Molecular Weight527.15 g/mol
Exact Mass526.28
IUPAC Name1-[4-[5-(4-chlorophenyl)-1-[2-methyl-5-(2-methylpropyl)phenyl]pyrrol-2-yl]phenyl]-5-(dimethylamino)pentan-1-one
SMILESCc1ccc(CC(C)C)cc1-n1c(-c2ccc(Cl)cc2)ccc1-c1ccc(C(=O)CCCCN(C)C)cc1
InChIInChI=1S/C34H39ClN2O/c1-24(2)22-26-10-9-25(3)33(23-26)37-31(19-20-32(37)28-15-17-30(35)18-16-28)27-11-13-29(14-12-27)34(38)8-6-7-21-36(4)5/h9-20,23-24H,6-8,21-22H2,1-5H3
InChIKeyVZVSIQHQBKHPIE-UHFFFAOYSA-N
XLogP8.89
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.15
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(dimethylamino)-1-[4-[1-(2-methylphenyl)-5-phenylpyrrol-2-yl]phenyl]butan-1-one
CID 157112525
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CID 63491622
4-(dimethylamino)-1-[4-[4-(dimethylamino)butanoyl]phenyl]butan-1-one
CID 15284079
1-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]propan-1-one
CID 62619386
1-[4-(2-methylpropyl)phenyl]-3-sulfanylpropan-1-one
CID 94684203
1-[4-(2-methylpropyl)phenyl]decan-1-one
CID 65449495
1-(4-chlorophenyl)-3-[methyl(3-methylbutan-2-yl)amino]propan-1-one
CID 62619359
N-[3-(dimethylamino)propyl]-4-(2-methylpropyl)benzamide
CID 110761239
1-(4-chlorophenyl)-2-[3-(dimethylamino)propylamino]ethanone
CID 82101452
4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide
CID 142461463
1-(5-chloro-2-hydroxyphenyl)-5-(dimethylamino)pentan-1-one
CID 160849157
1-chloro-4-phenylbenzene;6-(dimethylamino)hexanoic acid
CID 67597280

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(4-chlorophenyl)-1-[2-methyl-5-(2-methylpropyl)phenyl]pyrrol-2-yl]phenyl]-5-(dimethylamino)pentan-1-one?
The IUPAC name of 1-[4-[5-(4-chlorophenyl)-1-[2-methyl-5-(2-methylpropyl)phenyl]pyrrol-2-yl]phenyl]-5-(dimethylamino)pentan-1-one (CID 161445580) is 1-[4-[5-(4-chlorophenyl)-1-[2-methyl-5-(2-methylpropyl)phenyl]pyrrol-2-yl]phenyl]-5-(dimethylamino)pentan-1-one.
What is the SMILES notation for 1-[4-[5-(4-chlorophenyl)-1-[2-methyl-5-(2-methylpropyl)phenyl]pyrrol-2-yl]phenyl]-5-(dimethylamino)pentan-1-one?
The canonical SMILES for 1-[4-[5-(4-chlorophenyl)-1-[2-methyl-5-(2-methylpropyl)phenyl]pyrrol-2-yl]phenyl]-5-(dimethylamino)pentan-1-one is Cc1ccc(CC(C)C)cc1-n1c(-c2ccc(Cl)cc2)ccc1-c1ccc(C(=O)CCCCN(C)C)cc1.
What is the InChIKey of 1-[4-[5-(4-chlorophenyl)-1-[2-methyl-5-(2-methylpropyl)phenyl]pyrrol-2-yl]phenyl]-5-(dimethylamino)pentan-1-one?
The InChIKey is VZVSIQHQBKHPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClN2O/c1-24(2)22-26-10-9-25(3)33(23-26)37-31(19-20-32(37)28-15-17-30(35)18-16-28)27-11-13-29(14-12-27)34(38)8-6-7-21-36(4)5/h9-20,23-24H,6-8,21-22H2,1-5H3.
What are the key properties of 1-[4-[5-(4-chlorophenyl)-1-[2-methyl-5-(2-methylpropyl)phenyl]pyrrol-2-yl]phenyl]-5-(dimethylamino)pentan-1-one?
1-[4-[5-(4-chlorophenyl)-1-[2-methyl-5-(2-methylpropyl)phenyl]pyrrol-2-yl]phenyl]-5-(dimethylamino)pentan-1-one has a molecular weight of 527.15 g/mol, XLogP of 8.89, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(4-chlorophenyl)-1-[2-methyl-5-(2-methylpropyl)phenyl]pyrrol-2-yl]phenyl]-5-(dimethylamino)pentan-1-one is sourced from PubChem (CID 161445580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).