2-(4-chloro-7-methoxy-1H-indol-3-yl)acetonitrile

C11H9ClN2O — CID 84787663

IUPAC2-(4-chloro-7-methoxy-1H-indol-3-yl)acetonitrile
SMILESCOc1ccc(Cl)c2c(CC#N)c[nH]c12
InChIInChI=1S/C11H9ClN2O/c1-15-9-3-2-8(12)10-7(4-5-13)6-14-11(9)10/h2-3,6,14H,4H2,1H3
InChIKeyBYHPTEDSSHZPNJ-UHFFFAOYSA-N
MW220.66 g/mol
LogP2.90
Rot. Bonds2

About 2-(4-chloro-7-methoxy-1H-indol-3-yl)acetonitrile

2-(4-chloro-7-methoxy-1H-indol-3-yl)acetonitrile (PubChem CID 84787663) has the molecular formula C11H9ClN2O and a molecular weight of 220.66 g/mol. Its IUPAC name is 2-(4-chloro-7-methoxy-1H-indol-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-chloro-7-methoxy-1H-indol-3-yl)acetonitrile
PubChem CID84787663
Molecular FormulaC11H9ClN2O
Molecular Weight220.66 g/mol
Exact Mass220.04
IUPAC Name2-(4-chloro-7-methoxy-1H-indol-3-yl)acetonitrile
SMILESCOc1ccc(Cl)c2c(CC#N)c[nH]c12
InChIInChI=1S/C11H9ClN2O/c1-15-9-3-2-8(12)10-7(4-5-13)6-14-11(9)10/h2-3,6,14H,4H2,1H3
InChIKeyBYHPTEDSSHZPNJ-UHFFFAOYSA-N
XLogP2.90
TPSA48.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.66
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(7-methoxy-1H-indol-3-yl)acetonitrile
CID 604224
2-(6-chloro-7-methyl-1H-indol-3-yl)acetonitrile
CID 82491993
7-chloro-3-ethyl-4-methoxy-1H-indole
CID 131972081
2-(4,5-dichloro-1H-indol-3-yl)acetonitrile
CID 84789914
2-[4-methoxy-6-(2,4,6-trichlorophenyl)-1H-indol-3-yl]acetonitrile
CID 118821897
3-(4-chloro-7-methoxy-3-methyl-1H-indol-2-yl)propanenitrile
CID 84633289
2-(4-chloro-6-methyl-1H-indol-3-yl)acetonitrile
CID 142964146
2-(7-chloro-1H-indol-3-yl)acetonitrile
CID 10559597
2-(4,7-dimethoxy-2-methyl-1H-indol-3-yl)acetonitrile
CID 82495069
3-(5-chloro-8-methoxy-2-methyl-4-oxo-1H-quinolin-3-yl)propanenitrile
CID 82248574
3-(7-chloro-4-methoxy-1H-indol-3-yl)propanoic acid
CID 82499552
2-(2-chloro-5-methoxy-4-methylphenyl)acetonitrile
CID 84773814

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-7-methoxy-1H-indol-3-yl)acetonitrile?
The IUPAC name of 2-(4-chloro-7-methoxy-1H-indol-3-yl)acetonitrile (CID 84787663) is 2-(4-chloro-7-methoxy-1H-indol-3-yl)acetonitrile.
What is the SMILES notation for 2-(4-chloro-7-methoxy-1H-indol-3-yl)acetonitrile?
The canonical SMILES for 2-(4-chloro-7-methoxy-1H-indol-3-yl)acetonitrile is COc1ccc(Cl)c2c(CC#N)c[nH]c12.
What is the InChIKey of 2-(4-chloro-7-methoxy-1H-indol-3-yl)acetonitrile?
The InChIKey is BYHPTEDSSHZPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O/c1-15-9-3-2-8(12)10-7(4-5-13)6-14-11(9)10/h2-3,6,14H,4H2,1H3.
What are the key properties of 2-(4-chloro-7-methoxy-1H-indol-3-yl)acetonitrile?
2-(4-chloro-7-methoxy-1H-indol-3-yl)acetonitrile has a molecular weight of 220.66 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-7-methoxy-1H-indol-3-yl)acetonitrile is sourced from PubChem (CID 84787663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).