[4-(3-aminophenyl)-1-propan-2-ylpyrrol-2-yl]-(3,4,5-trimethoxyphenyl)methanone

C23H26N2O4 — CID 171779578

IUPAC[4-(3-aminophenyl)-1-propan-2-ylpyrrol-2-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2cc(-c3cccc(N)c3)cn2C(C)C)cc(OC)c1OC
InChIInChI=1S/C23H26N2O4/c1-14(2)25-13-17(15-7-6-8-18(24)9-15)10-19(25)22(26)16-11-20(27-3)23(29-5)21(12-16)28-4/h6-14H,24H2,1-5H3
InChIKeyPCLNRNOLYGOWLZ-UHFFFAOYSA-N
MW394.47 g/mol
LogP4.57
Rot. Bonds7

About [4-(3-aminophenyl)-1-propan-2-ylpyrrol-2-yl]-(3,4,5-trimethoxyphenyl)methanone

[4-(3-aminophenyl)-1-propan-2-ylpyrrol-2-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 171779578) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is [4-(3-aminophenyl)-1-propan-2-ylpyrrol-2-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(3-aminophenyl)-1-propan-2-ylpyrrol-2-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID171779578
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name[4-(3-aminophenyl)-1-propan-2-ylpyrrol-2-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2cc(-c3cccc(N)c3)cn2C(C)C)cc(OC)c1OC
InChIInChI=1S/C23H26N2O4/c1-14(2)25-13-17(15-7-6-8-18(24)9-15)10-19(25)22(26)16-11-20(27-3)23(29-5)21(12-16)28-4/h6-14H,24H2,1-5H3
InChIKeyPCLNRNOLYGOWLZ-UHFFFAOYSA-N
XLogP4.57
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-(3-aminophenyl)-1-propan-2-ylpyrrol-2-yl]-(3,4,5-trimethoxyphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminophenyl)-1-propan-2-ylpyrrol-2-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [4-(3-aminophenyl)-1-propan-2-ylpyrrol-2-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 171779578) is [4-(3-aminophenyl)-1-propan-2-ylpyrrol-2-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [4-(3-aminophenyl)-1-propan-2-ylpyrrol-2-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [4-(3-aminophenyl)-1-propan-2-ylpyrrol-2-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2cc(-c3cccc(N)c3)cn2C(C)C)cc(OC)c1OC.
What is the InChIKey of [4-(3-aminophenyl)-1-propan-2-ylpyrrol-2-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is PCLNRNOLYGOWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-14(2)25-13-17(15-7-6-8-18(24)9-15)10-19(25)22(26)16-11-20(27-3)23(29-5)21(12-16)28-4/h6-14H,24H2,1-5H3.
What are the key properties of [4-(3-aminophenyl)-1-propan-2-ylpyrrol-2-yl]-(3,4,5-trimethoxyphenyl)methanone?
[4-(3-aminophenyl)-1-propan-2-ylpyrrol-2-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 394.47 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminophenyl)-1-propan-2-ylpyrrol-2-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 171779578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).