1-[(3-methoxy-4-pentoxyphenyl)methyl]-7-methyl-3-nitrosoindol-2-ol

C22H26N2O4 — CID 135575083

IUPAC1-[(3-methoxy-4-pentoxyphenyl)methyl]-7-methyl-3-nitrosoindol-2-ol
SMILESCCCCCOc1ccc(Cn2c(O)c(N=O)c3cccc(C)c32)cc1OC
InChIInChI=1S/C22H26N2O4/c1-4-5-6-12-28-18-11-10-16(13-19(18)27-3)14-24-21-15(2)8-7-9-17(21)20(23-26)22(24)25/h7-11,13,25H,4-6,12,14H2,1-3H3
InChIKeyRAFYHIUHNUPQSJ-UHFFFAOYSA-N
MW382.46 g/mol
LogP5.68
Rot. Bonds9

About 1-[(3-methoxy-4-pentoxyphenyl)methyl]-7-methyl-3-nitrosoindol-2-ol

1-[(3-methoxy-4-pentoxyphenyl)methyl]-7-methyl-3-nitrosoindol-2-ol (PubChem CID 135575083) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 1-[(3-methoxy-4-pentoxyphenyl)methyl]-7-methyl-3-nitrosoindol-2-ol.

Molecular Properties

Compound Name1-[(3-methoxy-4-pentoxyphenyl)methyl]-7-methyl-3-nitrosoindol-2-ol
PubChem CID135575083
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name1-[(3-methoxy-4-pentoxyphenyl)methyl]-7-methyl-3-nitrosoindol-2-ol
SMILESCCCCCOc1ccc(Cn2c(O)c(N=O)c3cccc(C)c32)cc1OC
InChIInChI=1S/C22H26N2O4/c1-4-5-6-12-28-18-11-10-16(13-19(18)27-3)14-24-21-15(2)8-7-9-17(21)20(23-26)22(24)25/h7-11,13,25H,4-6,12,14H2,1-3H3
InChIKeyRAFYHIUHNUPQSJ-UHFFFAOYSA-N
XLogP5.68
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxy-4-pentoxyphenyl)methyl]-7-methyl-3-nitrosoindol-2-ol?
The IUPAC name of 1-[(3-methoxy-4-pentoxyphenyl)methyl]-7-methyl-3-nitrosoindol-2-ol (CID 135575083) is 1-[(3-methoxy-4-pentoxyphenyl)methyl]-7-methyl-3-nitrosoindol-2-ol.
What is the SMILES notation for 1-[(3-methoxy-4-pentoxyphenyl)methyl]-7-methyl-3-nitrosoindol-2-ol?
The canonical SMILES for 1-[(3-methoxy-4-pentoxyphenyl)methyl]-7-methyl-3-nitrosoindol-2-ol is CCCCCOc1ccc(Cn2c(O)c(N=O)c3cccc(C)c32)cc1OC.
What is the InChIKey of 1-[(3-methoxy-4-pentoxyphenyl)methyl]-7-methyl-3-nitrosoindol-2-ol?
The InChIKey is RAFYHIUHNUPQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-4-5-6-12-28-18-11-10-16(13-19(18)27-3)14-24-21-15(2)8-7-9-17(21)20(23-26)22(24)25/h7-11,13,25H,4-6,12,14H2,1-3H3.
What are the key properties of 1-[(3-methoxy-4-pentoxyphenyl)methyl]-7-methyl-3-nitrosoindol-2-ol?
1-[(3-methoxy-4-pentoxyphenyl)methyl]-7-methyl-3-nitrosoindol-2-ol has a molecular weight of 382.46 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxy-4-pentoxyphenyl)methyl]-7-methyl-3-nitrosoindol-2-ol is sourced from PubChem (CID 135575083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).