2-[1-[(4-methoxyphenyl)methyl]-6-nitroindol-7-yl]acetonitrile

C18H15N3O3 — CID 14269764

IUPAC2-[1-[(4-methoxyphenyl)methyl]-6-nitroindol-7-yl]acetonitrile
SMILESCOc1ccc(Cn2ccc3ccc([N+](=O)[O-])c(CC#N)c32)cc1
InChIInChI=1S/C18H15N3O3/c1-24-15-5-2-13(3-6-15)12-20-11-9-14-4-7-17(21(22)23)16(8-10-19)18(14)20/h2-7,9,11H,8,12H2,1H3
InChIKeyHPYXCYPCSFNENY-UHFFFAOYSA-N
MW321.34 g/mol
LogP3.67
Rot. Bonds5

About 2-[1-[(4-methoxyphenyl)methyl]-6-nitroindol-7-yl]acetonitrile

2-[1-[(4-methoxyphenyl)methyl]-6-nitroindol-7-yl]acetonitrile (PubChem CID 14269764) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 2-[1-[(4-methoxyphenyl)methyl]-6-nitroindol-7-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(4-methoxyphenyl)methyl]-6-nitroindol-7-yl]acetonitrile
PubChem CID14269764
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name2-[1-[(4-methoxyphenyl)methyl]-6-nitroindol-7-yl]acetonitrile
SMILESCOc1ccc(Cn2ccc3ccc([N+](=O)[O-])c(CC#N)c32)cc1
InChIInChI=1S/C18H15N3O3/c1-24-15-5-2-13(3-6-15)12-20-11-9-14-4-7-17(21(22)23)16(8-10-19)18(14)20/h2-7,9,11H,8,12H2,1H3
InChIKeyHPYXCYPCSFNENY-UHFFFAOYSA-N
XLogP3.67
TPSA81.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylsulfonylmethyl]-6-nitroindole
CID 134907574
2-(3-chloro-2-methoxy-6-nitrophenyl)acetonitrile
CID 171002952
2-(2-chloro-6-methoxy-3-nitrophenyl)acetonitrile
CID 171002729
1-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63810817
2-(4-methoxy-2-nitrophenyl)acetonitrile
CID 11183126
1,3-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 143044407
2-(2-nitronaphthalen-1-yl)acetonitrile
CID 11321809
1-[(4-methoxyphenyl)methyl]indol-7-amine
CID 114935856
CID 160738129
CID 160738129
1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitroimidazole
CID 23242063
2-(3-chloro-2-methyl-6-nitrophenyl)acetonitrile
CID 130526608
7-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]indole;4-[1-[(4-methoxyphenyl)methyl]indol-7-yl]benzonitrile
CID 123968185

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-methoxyphenyl)methyl]-6-nitroindol-7-yl]acetonitrile?
The IUPAC name of 2-[1-[(4-methoxyphenyl)methyl]-6-nitroindol-7-yl]acetonitrile (CID 14269764) is 2-[1-[(4-methoxyphenyl)methyl]-6-nitroindol-7-yl]acetonitrile.
What is the SMILES notation for 2-[1-[(4-methoxyphenyl)methyl]-6-nitroindol-7-yl]acetonitrile?
The canonical SMILES for 2-[1-[(4-methoxyphenyl)methyl]-6-nitroindol-7-yl]acetonitrile is COc1ccc(Cn2ccc3ccc([N+](=O)[O-])c(CC#N)c32)cc1.
What is the InChIKey of 2-[1-[(4-methoxyphenyl)methyl]-6-nitroindol-7-yl]acetonitrile?
The InChIKey is HPYXCYPCSFNENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-24-15-5-2-13(3-6-15)12-20-11-9-14-4-7-17(21(22)23)16(8-10-19)18(14)20/h2-7,9,11H,8,12H2,1H3.
What are the key properties of 2-[1-[(4-methoxyphenyl)methyl]-6-nitroindol-7-yl]acetonitrile?
2-[1-[(4-methoxyphenyl)methyl]-6-nitroindol-7-yl]acetonitrile has a molecular weight of 321.34 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-methoxyphenyl)methyl]-6-nitroindol-7-yl]acetonitrile is sourced from PubChem (CID 14269764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).