(E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile

C26H20Cl2N2 — CID 21375153

IUPAC(E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
SMILESCc1ccc(/C(C#N)=C\c2c(C)n(Cc3ccc(Cl)cc3Cl)c3ccccc23)cc1
InChIInChI=1S/C26H20Cl2N2/c1-17-7-9-19(10-8-17)21(15-29)13-24-18(2)30(26-6-4-3-5-23(24)26)16-20-11-12-22(27)14-25(20)28/h3-14H,16H2,1-2H3/b21-13-
InChIKeyAMCOYTDCBPIHQM-BKUYFWCQSA-N
MW431.37 g/mol
LogP7.68
Rot. Bonds4

About (E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile

(E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile (PubChem CID 21375153) has the molecular formula C26H20Cl2N2 and a molecular weight of 431.37 g/mol. Its IUPAC name is (E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
PubChem CID21375153
Molecular FormulaC26H20Cl2N2
Molecular Weight431.37 g/mol
Exact Mass430.10
IUPAC Name(E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
SMILESCc1ccc(/C(C#N)=C\c2c(C)n(Cc3ccc(Cl)cc3Cl)c3ccccc23)cc1
InChIInChI=1S/C26H20Cl2N2/c1-17-7-9-19(10-8-17)21(15-29)13-24-18(2)30(26-6-4-3-5-23(24)26)16-20-11-12-22(27)14-25(20)28/h3-14H,16H2,1-2H3/b21-13-
InChIKeyAMCOYTDCBPIHQM-BKUYFWCQSA-N
XLogP7.68
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.37
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile (CID 21375153) is (E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile is Cc1ccc(/C(C#N)=C\c2c(C)n(Cc3ccc(Cl)cc3Cl)c3ccccc23)cc1.
What is the InChIKey of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile?
The InChIKey is AMCOYTDCBPIHQM-BKUYFWCQSA-N. The full InChI is InChI=1S/C26H20Cl2N2/c1-17-7-9-19(10-8-17)21(15-29)13-24-18(2)30(26-6-4-3-5-23(24)26)16-20-11-12-22(27)14-25(20)28/h3-14H,16H2,1-2H3/b21-13-.
What are the key properties of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile?
(E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile has a molecular weight of 431.37 g/mol, XLogP of 7.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 21375153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).