2-[4-(2,3-dihydroindol-1-yl)phenyl]-5-methylbenzonitrile

C22H18N2 — CID 122435818

IUPAC2-[4-(2,3-dihydroindol-1-yl)phenyl]-5-methylbenzonitrile
SMILESCc1ccc(-c2ccc(N3CCc4ccccc43)cc2)c(C#N)c1
InChIInChI=1S/C22H18N2/c1-16-6-11-21(19(14-16)15-23)17-7-9-20(10-8-17)24-13-12-18-4-2-3-5-22(18)24/h2-11,14H,12-13H2,1H3
InChIKeyOCOWWXGTQQWETP-UHFFFAOYSA-N
MW310.40 g/mol
LogP5.23
Rot. Bonds2

About 2-[4-(2,3-dihydroindol-1-yl)phenyl]-5-methylbenzonitrile

2-[4-(2,3-dihydroindol-1-yl)phenyl]-5-methylbenzonitrile (PubChem CID 122435818) has the molecular formula C22H18N2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-[4-(2,3-dihydroindol-1-yl)phenyl]-5-methylbenzonitrile.

Molecular Properties

Compound Name2-[4-(2,3-dihydroindol-1-yl)phenyl]-5-methylbenzonitrile
PubChem CID122435818
Molecular FormulaC22H18N2
Molecular Weight310.40 g/mol
Exact Mass310.15
IUPAC Name2-[4-(2,3-dihydroindol-1-yl)phenyl]-5-methylbenzonitrile
SMILESCc1ccc(-c2ccc(N3CCc4ccccc43)cc2)c(C#N)c1
InChIInChI=1S/C22H18N2/c1-16-6-11-21(19(14-16)15-23)17-7-9-20(10-8-17)24-13-12-18-4-2-3-5-22(18)24/h2-11,14H,12-13H2,1H3
InChIKeyOCOWWXGTQQWETP-UHFFFAOYSA-N
XLogP5.23
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.40
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydroindol-1-yl)phenyl]-5-methylbenzonitrile?
The IUPAC name of 2-[4-(2,3-dihydroindol-1-yl)phenyl]-5-methylbenzonitrile (CID 122435818) is 2-[4-(2,3-dihydroindol-1-yl)phenyl]-5-methylbenzonitrile.
What is the SMILES notation for 2-[4-(2,3-dihydroindol-1-yl)phenyl]-5-methylbenzonitrile?
The canonical SMILES for 2-[4-(2,3-dihydroindol-1-yl)phenyl]-5-methylbenzonitrile is Cc1ccc(-c2ccc(N3CCc4ccccc43)cc2)c(C#N)c1.
What is the InChIKey of 2-[4-(2,3-dihydroindol-1-yl)phenyl]-5-methylbenzonitrile?
The InChIKey is OCOWWXGTQQWETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2/c1-16-6-11-21(19(14-16)15-23)17-7-9-20(10-8-17)24-13-12-18-4-2-3-5-22(18)24/h2-11,14H,12-13H2,1H3.
What are the key properties of 2-[4-(2,3-dihydroindol-1-yl)phenyl]-5-methylbenzonitrile?
2-[4-(2,3-dihydroindol-1-yl)phenyl]-5-methylbenzonitrile has a molecular weight of 310.40 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydroindol-1-yl)phenyl]-5-methylbenzonitrile is sourced from PubChem (CID 122435818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).