5-bromo-1-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methyl-3-nitrosoindol-2-ol

C19H19BrN2O4 — CID 135575127

IUPAC5-bromo-1-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methyl-3-nitrosoindol-2-ol
SMILESCCOc1ccc(Cn2c(O)c(N=O)c3cc(Br)cc(C)c32)cc1OC
InChIInChI=1S/C19H19BrN2O4/c1-4-26-15-6-5-12(8-16(15)25-3)10-22-18-11(2)7-13(20)9-14(18)17(21-24)19(22)23/h5-9,23H,4,10H2,1-3H3
InChIKeyDOCRLVJDZJLOBO-UHFFFAOYSA-N
MW419.28 g/mol
LogP5.27
Rot. Bonds6

About 5-bromo-1-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methyl-3-nitrosoindol-2-ol

5-bromo-1-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methyl-3-nitrosoindol-2-ol (PubChem CID 135575127) has the molecular formula C19H19BrN2O4 and a molecular weight of 419.28 g/mol. Its IUPAC name is 5-bromo-1-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methyl-3-nitrosoindol-2-ol.

Molecular Properties

Compound Name5-bromo-1-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methyl-3-nitrosoindol-2-ol
PubChem CID135575127
Molecular FormulaC19H19BrN2O4
Molecular Weight419.28 g/mol
Exact Mass418.05
IUPAC Name5-bromo-1-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methyl-3-nitrosoindol-2-ol
SMILESCCOc1ccc(Cn2c(O)c(N=O)c3cc(Br)cc(C)c32)cc1OC
InChIInChI=1S/C19H19BrN2O4/c1-4-26-15-6-5-12(8-16(15)25-3)10-22-18-11(2)7-13(20)9-14(18)17(21-24)19(22)23/h5-9,23H,4,10H2,1-3H3
InChIKeyDOCRLVJDZJLOBO-UHFFFAOYSA-N
XLogP5.27
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.28
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-7-methyl-1-[(4-methylphenyl)methyl]-3-nitrosoindol-2-ol
CID 135575125
1-[(3-methoxy-4-pentoxyphenyl)methyl]-7-methyl-3-nitrosoindol-2-ol
CID 135575083
5-bromo-1-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methylindole-2,3-dione
CID 7574114
5-bromo-7-methyl-1-(3-naphthalen-2-yloxypropyl)-3-nitrosoindol-2-ol
CID 135575157
5-bromo-N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methylpyridin-2-amine
CID 133373882
1-(4-bromophenyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]methanamine
CID 60736257
2-(4-bromo-2,6-dimethylphenoxy)-N-[(3-methoxy-4-propoxyphenyl)methyl]acetamide
CID 54776621
4-bromo-N-[3-[(4-ethoxy-3-methoxyphenyl)methylamino]-3-oxopropyl]benzamide
CID 55659925
dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 6617106
N-[(E)-[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126316476
2-[(4-ethoxy-3-methoxyphenyl)methyl]guanidine
CID 110893217
2-[(4-ethoxy-3-methoxyphenyl)methylamino]-N-ethylacetamide
CID 43398915

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methyl-3-nitrosoindol-2-ol?
The IUPAC name of 5-bromo-1-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methyl-3-nitrosoindol-2-ol (CID 135575127) is 5-bromo-1-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methyl-3-nitrosoindol-2-ol.
What is the SMILES notation for 5-bromo-1-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methyl-3-nitrosoindol-2-ol?
The canonical SMILES for 5-bromo-1-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methyl-3-nitrosoindol-2-ol is CCOc1ccc(Cn2c(O)c(N=O)c3cc(Br)cc(C)c32)cc1OC.
What is the InChIKey of 5-bromo-1-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methyl-3-nitrosoindol-2-ol?
The InChIKey is DOCRLVJDZJLOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O4/c1-4-26-15-6-5-12(8-16(15)25-3)10-22-18-11(2)7-13(20)9-14(18)17(21-24)19(22)23/h5-9,23H,4,10H2,1-3H3.
What are the key properties of 5-bromo-1-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methyl-3-nitrosoindol-2-ol?
5-bromo-1-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methyl-3-nitrosoindol-2-ol has a molecular weight of 419.28 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methyl-3-nitrosoindol-2-ol is sourced from PubChem (CID 135575127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).