4-[2-(1-ethylpyrrol-2-yl)-3-(hydroxyiminomethyl)indol-1-yl]phenol

C21H19N3O2 — CID 173065292

IUPAC4-[2-(1-ethylpyrrol-2-yl)-3-(hydroxyiminomethyl)indol-1-yl]phenol
SMILESCCn1cccc1-c1c(C=NO)c2ccccc2n1-c1ccc(O)cc1
InChIInChI=1S/C21H19N3O2/c1-2-23-13-5-8-20(23)21-18(14-22-26)17-6-3-4-7-19(17)24(21)15-9-11-16(25)12-10-15/h3-14,25-26H,2H2,1H3
InChIKeyWUSILWDBQFANLL-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.63
Rot. Bonds4

About 4-[2-(1-ethylpyrrol-2-yl)-3-(hydroxyiminomethyl)indol-1-yl]phenol

4-[2-(1-ethylpyrrol-2-yl)-3-(hydroxyiminomethyl)indol-1-yl]phenol (PubChem CID 173065292) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 4-[2-(1-ethylpyrrol-2-yl)-3-(hydroxyiminomethyl)indol-1-yl]phenol.

Molecular Properties

Compound Name4-[2-(1-ethylpyrrol-2-yl)-3-(hydroxyiminomethyl)indol-1-yl]phenol
PubChem CID173065292
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name4-[2-(1-ethylpyrrol-2-yl)-3-(hydroxyiminomethyl)indol-1-yl]phenol
SMILESCCn1cccc1-c1c(C=NO)c2ccccc2n1-c1ccc(O)cc1
InChIInChI=1S/C21H19N3O2/c1-2-23-13-5-8-20(23)21-18(14-22-26)17-6-3-4-7-19(17)24(21)15-9-11-16(25)12-10-15/h3-14,25-26H,2H2,1H3
InChIKeyWUSILWDBQFANLL-UHFFFAOYSA-N
XLogP4.63
TPSA62.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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ZK 119010
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N,N-Di-n-propylserotonin
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CID 58303886
3-[2-[Cyclopropylmethyl(methyl)amino]ethyl]-1-methylindol-4-ol
CID 156852021
1-(Cyclopropylmethyl)-3-[2-(dimethylamino)ethyl]indol-4-ol
CID 156852031
(Z)-3-(4-hydroxyphenyl)-5-((1-methyl-1H-indol-3-yl)methylene)thiazolidine-2,4-dione
CID 2009670
Bufotenin oxide
CID 3083669
3-Dimethylaminomethyl-1-methyl-1H-indol-4-ol
CID 44404904
DIM-C-pPhOH
CID 2940609

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-ethylpyrrol-2-yl)-3-(hydroxyiminomethyl)indol-1-yl]phenol?
The IUPAC name of 4-[2-(1-ethylpyrrol-2-yl)-3-(hydroxyiminomethyl)indol-1-yl]phenol (CID 173065292) is 4-[2-(1-ethylpyrrol-2-yl)-3-(hydroxyiminomethyl)indol-1-yl]phenol.
What is the SMILES notation for 4-[2-(1-ethylpyrrol-2-yl)-3-(hydroxyiminomethyl)indol-1-yl]phenol?
The canonical SMILES for 4-[2-(1-ethylpyrrol-2-yl)-3-(hydroxyiminomethyl)indol-1-yl]phenol is CCn1cccc1-c1c(C=NO)c2ccccc2n1-c1ccc(O)cc1.
What is the InChIKey of 4-[2-(1-ethylpyrrol-2-yl)-3-(hydroxyiminomethyl)indol-1-yl]phenol?
The InChIKey is WUSILWDBQFANLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-2-23-13-5-8-20(23)21-18(14-22-26)17-6-3-4-7-19(17)24(21)15-9-11-16(25)12-10-15/h3-14,25-26H,2H2,1H3.
What are the key properties of 4-[2-(1-ethylpyrrol-2-yl)-3-(hydroxyiminomethyl)indol-1-yl]phenol?
4-[2-(1-ethylpyrrol-2-yl)-3-(hydroxyiminomethyl)indol-1-yl]phenol has a molecular weight of 345.40 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-ethylpyrrol-2-yl)-3-(hydroxyiminomethyl)indol-1-yl]phenol is sourced from PubChem (CID 173065292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).