[1-[3-(propan-2-ylamino)phenyl]pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone

C23H26N2O4 — CID 118708633

IUPAC[1-[3-(propan-2-ylamino)phenyl]pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2ccn(-c3cccc(NC(C)C)c3)c2)cc(OC)c1OC
InChIInChI=1S/C23H26N2O4/c1-15(2)24-18-7-6-8-19(13-18)25-10-9-16(14-25)22(26)17-11-20(27-3)23(29-5)21(12-17)28-4/h6-15,24H,1-5H3
InChIKeyCWWDKBBBZMWYDP-UHFFFAOYSA-N
MW394.47 g/mol
LogP4.55
Rot. Bonds8

About [1-[3-(propan-2-ylamino)phenyl]pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone

[1-[3-(propan-2-ylamino)phenyl]pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 118708633) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is [1-[3-(propan-2-ylamino)phenyl]pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[1-[3-(propan-2-ylamino)phenyl]pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID118708633
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name[1-[3-(propan-2-ylamino)phenyl]pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2ccn(-c3cccc(NC(C)C)c3)c2)cc(OC)c1OC
InChIInChI=1S/C23H26N2O4/c1-15(2)24-18-7-6-8-19(13-18)25-10-9-16(14-25)22(26)17-11-20(27-3)23(29-5)21(12-17)28-4/h6-15,24H,1-5H3
InChIKeyCWWDKBBBZMWYDP-UHFFFAOYSA-N
XLogP4.55
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(propan-2-ylamino)phenyl]pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [1-[3-(propan-2-ylamino)phenyl]pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 118708633) is [1-[3-(propan-2-ylamino)phenyl]pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [1-[3-(propan-2-ylamino)phenyl]pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [1-[3-(propan-2-ylamino)phenyl]pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2ccn(-c3cccc(NC(C)C)c3)c2)cc(OC)c1OC.
What is the InChIKey of [1-[3-(propan-2-ylamino)phenyl]pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is CWWDKBBBZMWYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-15(2)24-18-7-6-8-19(13-18)25-10-9-16(14-25)22(26)17-11-20(27-3)23(29-5)21(12-17)28-4/h6-15,24H,1-5H3.
What are the key properties of [1-[3-(propan-2-ylamino)phenyl]pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
[1-[3-(propan-2-ylamino)phenyl]pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 394.47 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(propan-2-ylamino)phenyl]pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 118708633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).