5-bromo-7-methyl-1-(3-naphthalen-2-yloxypropyl)-3-nitrosoindol-2-ol

C22H19BrN2O3 — CID 135575157

IUPAC5-bromo-7-methyl-1-(3-naphthalen-2-yloxypropyl)-3-nitrosoindol-2-ol
SMILESCc1cc(Br)cc2c(N=O)c(O)n(CCCOc3ccc4ccccc4c3)c12
InChIInChI=1S/C22H19BrN2O3/c1-14-11-17(23)13-19-20(24-27)22(26)25(21(14)19)9-4-10-28-18-8-7-15-5-2-3-6-16(15)12-18/h2-3,5-8,11-13,26H,4,9-10H2,1H3
InChIKeyMIJUHSPBEABYAP-UHFFFAOYSA-N
MW439.31 g/mol
LogP6.44
Rot. Bonds6

About 5-bromo-7-methyl-1-(3-naphthalen-2-yloxypropyl)-3-nitrosoindol-2-ol

5-bromo-7-methyl-1-(3-naphthalen-2-yloxypropyl)-3-nitrosoindol-2-ol (PubChem CID 135575157) has the molecular formula C22H19BrN2O3 and a molecular weight of 439.31 g/mol. Its IUPAC name is 5-bromo-7-methyl-1-(3-naphthalen-2-yloxypropyl)-3-nitrosoindol-2-ol.

Molecular Properties

Compound Name5-bromo-7-methyl-1-(3-naphthalen-2-yloxypropyl)-3-nitrosoindol-2-ol
PubChem CID135575157
Molecular FormulaC22H19BrN2O3
Molecular Weight439.31 g/mol
Exact Mass438.06
IUPAC Name5-bromo-7-methyl-1-(3-naphthalen-2-yloxypropyl)-3-nitrosoindol-2-ol
SMILESCc1cc(Br)cc2c(N=O)c(O)n(CCCOc3ccc4ccccc4c3)c12
InChIInChI=1S/C22H19BrN2O3/c1-14-11-17(23)13-19-20(24-27)22(26)25(21(14)19)9-4-10-28-18-8-7-15-5-2-3-6-16(15)12-18/h2-3,5-8,11-13,26H,4,9-10H2,1H3
InChIKeyMIJUHSPBEABYAP-UHFFFAOYSA-N
XLogP6.44
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.31
LogP ≤ 56.44
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-naphthalen-2-yloxypropyl)-3-nitrosoindol-2-ol?
The IUPAC name of 5-bromo-7-methyl-1-(3-naphthalen-2-yloxypropyl)-3-nitrosoindol-2-ol (CID 135575157) is 5-bromo-7-methyl-1-(3-naphthalen-2-yloxypropyl)-3-nitrosoindol-2-ol.
What is the SMILES notation for 5-bromo-7-methyl-1-(3-naphthalen-2-yloxypropyl)-3-nitrosoindol-2-ol?
The canonical SMILES for 5-bromo-7-methyl-1-(3-naphthalen-2-yloxypropyl)-3-nitrosoindol-2-ol is Cc1cc(Br)cc2c(N=O)c(O)n(CCCOc3ccc4ccccc4c3)c12.
What is the InChIKey of 5-bromo-7-methyl-1-(3-naphthalen-2-yloxypropyl)-3-nitrosoindol-2-ol?
The InChIKey is MIJUHSPBEABYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O3/c1-14-11-17(23)13-19-20(24-27)22(26)25(21(14)19)9-4-10-28-18-8-7-15-5-2-3-6-16(15)12-18/h2-3,5-8,11-13,26H,4,9-10H2,1H3.
What are the key properties of 5-bromo-7-methyl-1-(3-naphthalen-2-yloxypropyl)-3-nitrosoindol-2-ol?
5-bromo-7-methyl-1-(3-naphthalen-2-yloxypropyl)-3-nitrosoindol-2-ol has a molecular weight of 439.31 g/mol, XLogP of 6.44, 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-naphthalen-2-yloxypropyl)-3-nitrosoindol-2-ol is sourced from PubChem (CID 135575157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).