[1-[3-(methylamino)phenyl]pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone

C21H22N2O4 — CID 118708632

IUPAC[1-[3-(methylamino)phenyl]pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCNc1cccc(-n2ccc(C(=O)c3cc(OC)c(OC)c(OC)c3)c2)c1
InChIInChI=1S/C21H22N2O4/c1-22-16-6-5-7-17(12-16)23-9-8-14(13-23)20(24)15-10-18(25-2)21(27-4)19(11-15)26-3/h5-13,22H,1-4H3
InChIKeyNRHUQMFISQVXSX-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.78
Rot. Bonds7

About [1-[3-(methylamino)phenyl]pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone

[1-[3-(methylamino)phenyl]pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 118708632) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is [1-[3-(methylamino)phenyl]pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[1-[3-(methylamino)phenyl]pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID118708632
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name[1-[3-(methylamino)phenyl]pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCNc1cccc(-n2ccc(C(=O)c3cc(OC)c(OC)c(OC)c3)c2)c1
InChIInChI=1S/C21H22N2O4/c1-22-16-6-5-7-17(12-16)23-9-8-14(13-23)20(24)15-10-18(25-2)21(27-4)19(11-15)26-3/h5-13,22H,1-4H3
InChIKeyNRHUQMFISQVXSX-UHFFFAOYSA-N
XLogP3.78
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(methylamino)phenyl]pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [1-[3-(methylamino)phenyl]pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 118708632) is [1-[3-(methylamino)phenyl]pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [1-[3-(methylamino)phenyl]pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [1-[3-(methylamino)phenyl]pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone is CNc1cccc(-n2ccc(C(=O)c3cc(OC)c(OC)c(OC)c3)c2)c1.
What is the InChIKey of [1-[3-(methylamino)phenyl]pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is NRHUQMFISQVXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-22-16-6-5-7-17(12-16)23-9-8-14(13-23)20(24)15-10-18(25-2)21(27-4)19(11-15)26-3/h5-13,22H,1-4H3.
What are the key properties of [1-[3-(methylamino)phenyl]pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
[1-[3-(methylamino)phenyl]pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 366.42 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(methylamino)phenyl]pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 118708632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).