5-bromo-7-methyl-1-[3-(3-methylphenoxy)propyl]-3-nitrosoindol-2-ol

C19H19BrN2O3 — CID 135575148

IUPAC5-bromo-7-methyl-1-[3-(3-methylphenoxy)propyl]-3-nitrosoindol-2-ol
SMILESCc1cccc(OCCCn2c(O)c(N=O)c3cc(Br)cc(C)c32)c1
InChIInChI=1S/C19H19BrN2O3/c1-12-5-3-6-15(9-12)25-8-4-7-22-18-13(2)10-14(20)11-16(18)17(21-24)19(22)23/h3,5-6,9-11,23H,4,7-8H2,1-2H3
InChIKeyWDGXECKKQKWTKI-UHFFFAOYSA-N
MW403.28 g/mol
LogP5.59
Rot. Bonds6

About 5-bromo-7-methyl-1-[3-(3-methylphenoxy)propyl]-3-nitrosoindol-2-ol

5-bromo-7-methyl-1-[3-(3-methylphenoxy)propyl]-3-nitrosoindol-2-ol (PubChem CID 135575148) has the molecular formula C19H19BrN2O3 and a molecular weight of 403.28 g/mol. Its IUPAC name is 5-bromo-7-methyl-1-[3-(3-methylphenoxy)propyl]-3-nitrosoindol-2-ol.

Molecular Properties

Compound Name5-bromo-7-methyl-1-[3-(3-methylphenoxy)propyl]-3-nitrosoindol-2-ol
PubChem CID135575148
Molecular FormulaC19H19BrN2O3
Molecular Weight403.28 g/mol
Exact Mass402.06
IUPAC Name5-bromo-7-methyl-1-[3-(3-methylphenoxy)propyl]-3-nitrosoindol-2-ol
SMILESCc1cccc(OCCCn2c(O)c(N=O)c3cc(Br)cc(C)c32)c1
InChIInChI=1S/C19H19BrN2O3/c1-12-5-3-6-15(9-12)25-8-4-7-22-18-13(2)10-14(20)11-16(18)17(21-24)19(22)23/h3,5-6,9-11,23H,4,7-8H2,1-2H3
InChIKeyWDGXECKKQKWTKI-UHFFFAOYSA-N
XLogP5.59
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.28
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-methyl-1-[3-(3-methylphenoxy)propyl]-3-nitrosoindol-2-ol?
The IUPAC name of 5-bromo-7-methyl-1-[3-(3-methylphenoxy)propyl]-3-nitrosoindol-2-ol (CID 135575148) is 5-bromo-7-methyl-1-[3-(3-methylphenoxy)propyl]-3-nitrosoindol-2-ol.
What is the SMILES notation for 5-bromo-7-methyl-1-[3-(3-methylphenoxy)propyl]-3-nitrosoindol-2-ol?
The canonical SMILES for 5-bromo-7-methyl-1-[3-(3-methylphenoxy)propyl]-3-nitrosoindol-2-ol is Cc1cccc(OCCCn2c(O)c(N=O)c3cc(Br)cc(C)c32)c1.
What is the InChIKey of 5-bromo-7-methyl-1-[3-(3-methylphenoxy)propyl]-3-nitrosoindol-2-ol?
The InChIKey is WDGXECKKQKWTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O3/c1-12-5-3-6-15(9-12)25-8-4-7-22-18-13(2)10-14(20)11-16(18)17(21-24)19(22)23/h3,5-6,9-11,23H,4,7-8H2,1-2H3.
What are the key properties of 5-bromo-7-methyl-1-[3-(3-methylphenoxy)propyl]-3-nitrosoindol-2-ol?
5-bromo-7-methyl-1-[3-(3-methylphenoxy)propyl]-3-nitrosoindol-2-ol has a molecular weight of 403.28 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-methyl-1-[3-(3-methylphenoxy)propyl]-3-nitrosoindol-2-ol is sourced from PubChem (CID 135575148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).