5-amino-4-(3-bromo-2-ethylphenyl)-1-methyl-2-naphthalen-1-ylpyrrol-3-ol

C23H21BrN2O — CID 54540333

IUPAC5-amino-4-(3-bromo-2-ethylphenyl)-1-methyl-2-naphthalen-1-ylpyrrol-3-ol
SMILESCCc1c(Br)cccc1-c1c(O)c(-c2cccc3ccccc23)n(C)c1N
InChIInChI=1S/C23H21BrN2O/c1-3-15-17(11-7-13-19(15)24)20-22(27)21(26(2)23(20)25)18-12-6-9-14-8-4-5-10-16(14)18/h4-13,27H,3,25H2,1-2H3
InChIKeyZCSMKFBPQUIRKS-UHFFFAOYSA-N
MW421.34 g/mol
LogP6.12
Rot. Bonds3

About 5-amino-4-(3-bromo-2-ethylphenyl)-1-methyl-2-naphthalen-1-ylpyrrol-3-ol

5-amino-4-(3-bromo-2-ethylphenyl)-1-methyl-2-naphthalen-1-ylpyrrol-3-ol (PubChem CID 54540333) has the molecular formula C23H21BrN2O and a molecular weight of 421.34 g/mol. Its IUPAC name is 5-amino-4-(3-bromo-2-ethylphenyl)-1-methyl-2-naphthalen-1-ylpyrrol-3-ol.

Molecular Properties

Compound Name5-amino-4-(3-bromo-2-ethylphenyl)-1-methyl-2-naphthalen-1-ylpyrrol-3-ol
PubChem CID54540333
Molecular FormulaC23H21BrN2O
Molecular Weight421.34 g/mol
Exact Mass420.08
IUPAC Name5-amino-4-(3-bromo-2-ethylphenyl)-1-methyl-2-naphthalen-1-ylpyrrol-3-ol
SMILESCCc1c(Br)cccc1-c1c(O)c(-c2cccc3ccccc23)n(C)c1N
InChIInChI=1S/C23H21BrN2O/c1-3-15-17(11-7-13-19(15)24)20-22(27)21(26(2)23(20)25)18-12-6-9-14-8-4-5-10-16(14)18/h4-13,27H,3,25H2,1-2H3
InChIKeyZCSMKFBPQUIRKS-UHFFFAOYSA-N
XLogP6.12
TPSA51.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.34
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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2-bromo-1-naphthalen-1-ylnaphthalene
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1-methyl-3-naphthalen-1-ylpyrazol-5-amine
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1-(2,5-dibromo-4-naphthalen-1-ylphenyl)naphthalene
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4-bromo-1-methyl-5-naphthalen-1-ylpyrazole-3-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(3-bromo-2-ethylphenyl)-1-methyl-2-naphthalen-1-ylpyrrol-3-ol?
The IUPAC name of 5-amino-4-(3-bromo-2-ethylphenyl)-1-methyl-2-naphthalen-1-ylpyrrol-3-ol (CID 54540333) is 5-amino-4-(3-bromo-2-ethylphenyl)-1-methyl-2-naphthalen-1-ylpyrrol-3-ol.
What is the SMILES notation for 5-amino-4-(3-bromo-2-ethylphenyl)-1-methyl-2-naphthalen-1-ylpyrrol-3-ol?
The canonical SMILES for 5-amino-4-(3-bromo-2-ethylphenyl)-1-methyl-2-naphthalen-1-ylpyrrol-3-ol is CCc1c(Br)cccc1-c1c(O)c(-c2cccc3ccccc23)n(C)c1N.
What is the InChIKey of 5-amino-4-(3-bromo-2-ethylphenyl)-1-methyl-2-naphthalen-1-ylpyrrol-3-ol?
The InChIKey is ZCSMKFBPQUIRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O/c1-3-15-17(11-7-13-19(15)24)20-22(27)21(26(2)23(20)25)18-12-6-9-14-8-4-5-10-16(14)18/h4-13,27H,3,25H2,1-2H3.
What are the key properties of 5-amino-4-(3-bromo-2-ethylphenyl)-1-methyl-2-naphthalen-1-ylpyrrol-3-ol?
5-amino-4-(3-bromo-2-ethylphenyl)-1-methyl-2-naphthalen-1-ylpyrrol-3-ol has a molecular weight of 421.34 g/mol, XLogP of 6.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(3-bromo-2-ethylphenyl)-1-methyl-2-naphthalen-1-ylpyrrol-3-ol is sourced from PubChem (CID 54540333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).