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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).