1-[3-(4-bromophenoxy)propyl]-7-methyl-3-nitrosoindol-2-ol

C18H17BrN2O3 — CID 135575105

IUPAC1-[3-(4-bromophenoxy)propyl]-7-methyl-3-nitrosoindol-2-ol
SMILESCc1cccc2c(N=O)c(O)n(CCCOc3ccc(Br)cc3)c12
InChIInChI=1S/C18H17BrN2O3/c1-12-4-2-5-15-16(20-23)18(22)21(17(12)15)10-3-11-24-14-8-6-13(19)7-9-14/h2,4-9,22H,3,10-11H2,1H3
InChIKeyGBSSJPGYAPDADR-UHFFFAOYSA-N
MW389.25 g/mol
LogP5.28
Rot. Bonds6

About 1-[3-(4-bromophenoxy)propyl]-7-methyl-3-nitrosoindol-2-ol

1-[3-(4-bromophenoxy)propyl]-7-methyl-3-nitrosoindol-2-ol (PubChem CID 135575105) has the molecular formula C18H17BrN2O3 and a molecular weight of 389.25 g/mol. Its IUPAC name is 1-[3-(4-bromophenoxy)propyl]-7-methyl-3-nitrosoindol-2-ol.

Molecular Properties

Compound Name1-[3-(4-bromophenoxy)propyl]-7-methyl-3-nitrosoindol-2-ol
PubChem CID135575105
Molecular FormulaC18H17BrN2O3
Molecular Weight389.25 g/mol
Exact Mass388.04
IUPAC Name1-[3-(4-bromophenoxy)propyl]-7-methyl-3-nitrosoindol-2-ol
SMILESCc1cccc2c(N=O)c(O)n(CCCOc3ccc(Br)cc3)c12
InChIInChI=1S/C18H17BrN2O3/c1-12-4-2-5-15-16(20-23)18(22)21(17(12)15)10-3-11-24-14-8-6-13(19)7-9-14/h2,4-9,22H,3,10-11H2,1H3
InChIKeyGBSSJPGYAPDADR-UHFFFAOYSA-N
XLogP5.28
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.25
LogP ≤ 55.28
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 1-[3-(4-bromophenoxy)propyl]-7-methyl-3-nitrosoindol-2-ol?
The IUPAC name of 1-[3-(4-bromophenoxy)propyl]-7-methyl-3-nitrosoindol-2-ol (CID 135575105) is 1-[3-(4-bromophenoxy)propyl]-7-methyl-3-nitrosoindol-2-ol.
What is the SMILES notation for 1-[3-(4-bromophenoxy)propyl]-7-methyl-3-nitrosoindol-2-ol?
The canonical SMILES for 1-[3-(4-bromophenoxy)propyl]-7-methyl-3-nitrosoindol-2-ol is Cc1cccc2c(N=O)c(O)n(CCCOc3ccc(Br)cc3)c12.
What is the InChIKey of 1-[3-(4-bromophenoxy)propyl]-7-methyl-3-nitrosoindol-2-ol?
The InChIKey is GBSSJPGYAPDADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O3/c1-12-4-2-5-15-16(20-23)18(22)21(17(12)15)10-3-11-24-14-8-6-13(19)7-9-14/h2,4-9,22H,3,10-11H2,1H3.
What are the key properties of 1-[3-(4-bromophenoxy)propyl]-7-methyl-3-nitrosoindol-2-ol?
1-[3-(4-bromophenoxy)propyl]-7-methyl-3-nitrosoindol-2-ol has a molecular weight of 389.25 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromophenoxy)propyl]-7-methyl-3-nitrosoindol-2-ol is sourced from PubChem (CID 135575105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).