1-[4-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylsulfanylethanone

C31H31N3O3S — CID 42789092

IUPAC1-[4-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylsulfanylethanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCN(C(=O)CSc4ccccc4)CC3)c(C)n2-c2ccccc2)c1
InChIInChI=1S/C31H31N3O3S/c1-23-28(21-29(24-10-9-13-26(20-24)37-2)34(23)25-11-5-3-6-12-25)31(36)33-18-16-32(17-19-33)30(35)22-38-27-14-7-4-8-15-27/h3-15,20-21H,16-19,22H2,1-2H3
InChIKeyNWYHRVTWLSWVPX-UHFFFAOYSA-N
MW525.67 g/mol
LogP5.54
Rot. Bonds7

About 1-[4-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylsulfanylethanone

1-[4-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylsulfanylethanone (PubChem CID 42789092) has the molecular formula C31H31N3O3S and a molecular weight of 525.67 g/mol. Its IUPAC name is 1-[4-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-[4-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylsulfanylethanone
PubChem CID42789092
Molecular FormulaC31H31N3O3S
Molecular Weight525.67 g/mol
Exact Mass525.21
IUPAC Name1-[4-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylsulfanylethanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCN(C(=O)CSc4ccccc4)CC3)c(C)n2-c2ccccc2)c1
InChIInChI=1S/C31H31N3O3S/c1-23-28(21-29(24-10-9-13-26(20-24)37-2)34(23)25-11-5-3-6-12-25)31(36)33-18-16-32(17-19-33)30(35)22-38-27-14-7-4-8-15-27/h3-15,20-21H,16-19,22H2,1-2H3
InChIKeyNWYHRVTWLSWVPX-UHFFFAOYSA-N
XLogP5.54
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.67
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylsulfanylethanone?
The IUPAC name of 1-[4-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylsulfanylethanone (CID 42789092) is 1-[4-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylsulfanylethanone.
What is the SMILES notation for 1-[4-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylsulfanylethanone?
The canonical SMILES for 1-[4-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylsulfanylethanone is COc1cccc(-c2cc(C(=O)N3CCN(C(=O)CSc4ccccc4)CC3)c(C)n2-c2ccccc2)c1.
What is the InChIKey of 1-[4-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylsulfanylethanone?
The InChIKey is NWYHRVTWLSWVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O3S/c1-23-28(21-29(24-10-9-13-26(20-24)37-2)34(23)25-11-5-3-6-12-25)31(36)33-18-16-32(17-19-33)30(35)22-38-27-14-7-4-8-15-27/h3-15,20-21H,16-19,22H2,1-2H3.
What are the key properties of 1-[4-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylsulfanylethanone?
1-[4-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylsulfanylethanone has a molecular weight of 525.67 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylsulfanylethanone is sourced from PubChem (CID 42789092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).