5-chloro-3-nitroso-1-[(4-pentoxyphenyl)methyl]indol-2-ol

C20H21ClN2O3 — CID 135575223

IUPAC5-chloro-3-nitroso-1-[(4-pentoxyphenyl)methyl]indol-2-ol
SMILESCCCCCOc1ccc(Cn2c(O)c(N=O)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C20H21ClN2O3/c1-2-3-4-11-26-16-8-5-14(6-9-16)13-23-18-10-7-15(21)12-17(18)19(22-25)20(23)24/h5-10,12,24H,2-4,11,13H2,1H3
InChIKeyXTJVQQOGZCFNBO-UHFFFAOYSA-N
MW372.85 g/mol
LogP6.02
Rot. Bonds8

About 5-chloro-3-nitroso-1-[(4-pentoxyphenyl)methyl]indol-2-ol

5-chloro-3-nitroso-1-[(4-pentoxyphenyl)methyl]indol-2-ol (PubChem CID 135575223) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is 5-chloro-3-nitroso-1-[(4-pentoxyphenyl)methyl]indol-2-ol.

Molecular Properties

Compound Name5-chloro-3-nitroso-1-[(4-pentoxyphenyl)methyl]indol-2-ol
PubChem CID135575223
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC Name5-chloro-3-nitroso-1-[(4-pentoxyphenyl)methyl]indol-2-ol
SMILESCCCCCOc1ccc(Cn2c(O)c(N=O)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C20H21ClN2O3/c1-2-3-4-11-26-16-8-5-14(6-9-16)13-23-18-10-7-15(21)12-17(18)19(22-25)20(23)24/h5-10,12,24H,2-4,11,13H2,1H3
InChIKeyXTJVQQOGZCFNBO-UHFFFAOYSA-N
XLogP6.02
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.85
LogP ≤ 56.02
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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Related Compounds

1-[(3-benzylphenyl)methyl]-5-chloro-3-nitrosoindol-2-ol
CID 136505223
1-[(4-methoxyphenyl)methyl]-3-nitrosoindol-2-ol
CID 2142444
1-[(3-methoxy-4-pentoxyphenyl)methyl]-7-methyl-3-nitrosoindol-2-ol
CID 135575083
1-[3-(4-methylphenoxy)propyl]-3-nitrosoindol-2-ol
CID 135575003
2-(4-hydroxyphenyl)-3-methyl-1-[[4-(4-pentylsulfonylbutoxy)phenyl]methyl]indol-5-ol
CID 10098655
4-[[4-[(5-chloro-2-hydroxy-3-nitrosoindol-1-yl)methyl]triazol-1-yl]methyl]-N-hydroxybenzamide
CID 137224526
2-(4-chloro-2-methylphenoxy)-N-(2-hydroxy-5-methoxy-1-pentylindol-3-yl)iminoacetamide
CID 4506316
1-benzyl-3-nitrosoindol-2-ol;5-fluoro-1-[(4-fluorophenyl)methyl]-3-nitrosoindol-2-ol
CID 161156786
N-[5-chloro-2-hydroxy-1-[(2-methylphenyl)methyl]indol-3-yl]imino-2-(4-methylphenoxy)acetamide
CID 135571523
N-(1-benzyl-5-chloro-2-hydroxyindol-3-yl)iminobenzenesulfonamide
CID 135537733
N-(5-bromo-2-hydroxy-1-pentylindol-3-yl)imino-2-(4-bromophenoxy)acetamide
CID 135604171
1,4-dipentoxybenzene
CID 18314717

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-nitroso-1-[(4-pentoxyphenyl)methyl]indol-2-ol?
The IUPAC name of 5-chloro-3-nitroso-1-[(4-pentoxyphenyl)methyl]indol-2-ol (CID 135575223) is 5-chloro-3-nitroso-1-[(4-pentoxyphenyl)methyl]indol-2-ol.
What is the SMILES notation for 5-chloro-3-nitroso-1-[(4-pentoxyphenyl)methyl]indol-2-ol?
The canonical SMILES for 5-chloro-3-nitroso-1-[(4-pentoxyphenyl)methyl]indol-2-ol is CCCCCOc1ccc(Cn2c(O)c(N=O)c3cc(Cl)ccc32)cc1.
What is the InChIKey of 5-chloro-3-nitroso-1-[(4-pentoxyphenyl)methyl]indol-2-ol?
The InChIKey is XTJVQQOGZCFNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3/c1-2-3-4-11-26-16-8-5-14(6-9-16)13-23-18-10-7-15(21)12-17(18)19(22-25)20(23)24/h5-10,12,24H,2-4,11,13H2,1H3.
What are the key properties of 5-chloro-3-nitroso-1-[(4-pentoxyphenyl)methyl]indol-2-ol?
5-chloro-3-nitroso-1-[(4-pentoxyphenyl)methyl]indol-2-ol has a molecular weight of 372.85 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-nitroso-1-[(4-pentoxyphenyl)methyl]indol-2-ol is sourced from PubChem (CID 135575223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).