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

C20H20N2O4 — CID 102340756

IUPAC[1-(3-aminophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2ccn(-c3cccc(N)c3)c2)cc(OC)c1OC
InChIInChI=1S/C20H20N2O4/c1-24-17-9-14(10-18(25-2)20(17)26-3)19(23)13-7-8-22(12-13)16-6-4-5-15(21)11-16/h4-12H,21H2,1-3H3
InChIKeyRLKGRFCJEXIHGX-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.32
Rot. Bonds6

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

[1-(3-aminophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 102340756) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is [1-(3-aminophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[1-(3-aminophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID102340756
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name[1-(3-aminophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2ccn(-c3cccc(N)c3)c2)cc(OC)c1OC
InChIInChI=1S/C20H20N2O4/c1-24-17-9-14(10-18(25-2)20(17)26-3)19(23)13-7-8-22(12-13)16-6-4-5-15(21)11-16/h4-12H,21H2,1-3H3
InChIKeyRLKGRFCJEXIHGX-UHFFFAOYSA-N
XLogP3.32
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Bpr-0L075
CID 10359957
(1-methyl-1H-indol-5-yl)-(3,4,5-trimethoxy-phenyl)-methanone
CID 17756418
1-Methyl-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]indole-3-carboxamide
CID 71604853
(4R)-2-pyridin-3-yl-N-[3-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazolidine-4-carboxamide
CID 10254533
3,4,5-trimethoxy-N-[4-(pyridin-4-ylcarbonyl)phenyl]benzamide
CID 3767848
1-(Pyridin-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5926900
(E)-3-(Indol-3-yl)-1-(3,4,5-trimethoxyphenyl)-2-propen-1-one
CID 9927763
[6-Methoxy-1-(pyridin-4-ylmethyl)indol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 10071452
[6-Methoxy-1-(2-piperidin-1-ylethyl)indol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 10343852
(6-fluoro-1H-indol-3-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 10381899
(1-Ethyl-6-methoxyindol-3-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 10406781
(4-methoxy-1H-indol-3-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 10449980

Frequently Asked Questions

What is the IUPAC name of [1-(3-aminophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [1-(3-aminophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 102340756) is [1-(3-aminophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [1-(3-aminophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [1-(3-aminophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2ccn(-c3cccc(N)c3)c2)cc(OC)c1OC.
What is the InChIKey of [1-(3-aminophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is RLKGRFCJEXIHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-24-17-9-14(10-18(25-2)20(17)26-3)19(23)13-7-8-22(12-13)16-6-4-5-15(21)11-16/h4-12H,21H2,1-3H3.
What are the key properties of [1-(3-aminophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
[1-(3-aminophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 352.39 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-aminophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 102340756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).