4-(dimethylamino)-1-[4-[1-(2-methylphenyl)-5-phenylpyrrol-2-yl]phenyl]butan-1-one

C29H30N2O — CID 157112525

IUPAC4-(dimethylamino)-1-[4-[1-(2-methylphenyl)-5-phenylpyrrol-2-yl]phenyl]butan-1-one
SMILESCc1ccccc1-n1c(-c2ccccc2)ccc1-c1ccc(C(=O)CCCN(C)C)cc1
InChIInChI=1S/C29H30N2O/c1-22-10-7-8-13-26(22)31-27(23-11-5-4-6-12-23)19-20-28(31)24-15-17-25(18-16-24)29(32)14-9-21-30(2)3/h4-8,10-13,15-20H,9,14,21H2,1-3H3
InChIKeyAHADUQXISNEOBG-UHFFFAOYSA-N
MW422.57 g/mol
LogP6.64
Rot. Bonds8

About 4-(dimethylamino)-1-[4-[1-(2-methylphenyl)-5-phenylpyrrol-2-yl]phenyl]butan-1-one

4-(dimethylamino)-1-[4-[1-(2-methylphenyl)-5-phenylpyrrol-2-yl]phenyl]butan-1-one (PubChem CID 157112525) has the molecular formula C29H30N2O and a molecular weight of 422.57 g/mol. Its IUPAC name is 4-(dimethylamino)-1-[4-[1-(2-methylphenyl)-5-phenylpyrrol-2-yl]phenyl]butan-1-one.

Molecular Properties

Compound Name4-(dimethylamino)-1-[4-[1-(2-methylphenyl)-5-phenylpyrrol-2-yl]phenyl]butan-1-one
PubChem CID157112525
Molecular FormulaC29H30N2O
Molecular Weight422.57 g/mol
Exact Mass422.24
IUPAC Name4-(dimethylamino)-1-[4-[1-(2-methylphenyl)-5-phenylpyrrol-2-yl]phenyl]butan-1-one
SMILESCc1ccccc1-n1c(-c2ccccc2)ccc1-c1ccc(C(=O)CCCN(C)C)cc1
InChIInChI=1S/C29H30N2O/c1-22-10-7-8-13-26(22)31-27(23-11-5-4-6-12-23)19-20-28(31)24-15-17-25(18-16-24)29(32)14-9-21-30(2)3/h4-8,10-13,15-20H,9,14,21H2,1-3H3
InChIKeyAHADUQXISNEOBG-UHFFFAOYSA-N
XLogP6.64
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1-[4-[1-(2-methylphenyl)-5-phenylpyrrol-2-yl]phenyl]butan-1-one?
The IUPAC name of 4-(dimethylamino)-1-[4-[1-(2-methylphenyl)-5-phenylpyrrol-2-yl]phenyl]butan-1-one (CID 157112525) is 4-(dimethylamino)-1-[4-[1-(2-methylphenyl)-5-phenylpyrrol-2-yl]phenyl]butan-1-one.
What is the SMILES notation for 4-(dimethylamino)-1-[4-[1-(2-methylphenyl)-5-phenylpyrrol-2-yl]phenyl]butan-1-one?
The canonical SMILES for 4-(dimethylamino)-1-[4-[1-(2-methylphenyl)-5-phenylpyrrol-2-yl]phenyl]butan-1-one is Cc1ccccc1-n1c(-c2ccccc2)ccc1-c1ccc(C(=O)CCCN(C)C)cc1.
What is the InChIKey of 4-(dimethylamino)-1-[4-[1-(2-methylphenyl)-5-phenylpyrrol-2-yl]phenyl]butan-1-one?
The InChIKey is AHADUQXISNEOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O/c1-22-10-7-8-13-26(22)31-27(23-11-5-4-6-12-23)19-20-28(31)24-15-17-25(18-16-24)29(32)14-9-21-30(2)3/h4-8,10-13,15-20H,9,14,21H2,1-3H3.
What are the key properties of 4-(dimethylamino)-1-[4-[1-(2-methylphenyl)-5-phenylpyrrol-2-yl]phenyl]butan-1-one?
4-(dimethylamino)-1-[4-[1-(2-methylphenyl)-5-phenylpyrrol-2-yl]phenyl]butan-1-one has a molecular weight of 422.57 g/mol, XLogP of 6.64, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-1-[4-[1-(2-methylphenyl)-5-phenylpyrrol-2-yl]phenyl]butan-1-one is sourced from PubChem (CID 157112525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).