3-(2-methyl-1H-indol-3-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile

C24H22N6O — CID 4688071

IUPAC3-(2-methyl-1H-indol-3-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
SMILESCc1[nH]c2ccccc2c1C=C(C#N)c1nnc(N2CCOCC2)n1-c1ccccc1
InChIInChI=1S/C24H22N6O/c1-17-21(20-9-5-6-10-22(20)26-17)15-18(16-25)23-27-28-24(29-11-13-31-14-12-29)30(23)19-7-3-2-4-8-19/h2-10,15,26H,11-14H2,1H3
InChIKeyDRTRHQVHHXYDNS-UHFFFAOYSA-N
MW410.48 g/mol
LogP3.96
Rot. Bonds4

About 3-(2-methyl-1H-indol-3-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile

3-(2-methyl-1H-indol-3-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile (PubChem CID 4688071) has the molecular formula C24H22N6O and a molecular weight of 410.48 g/mol. Its IUPAC name is 3-(2-methyl-1H-indol-3-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2-methyl-1H-indol-3-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
PubChem CID4688071
Molecular FormulaC24H22N6O
Molecular Weight410.48 g/mol
Exact Mass410.19
IUPAC Name3-(2-methyl-1H-indol-3-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
SMILESCc1[nH]c2ccccc2c1C=C(C#N)c1nnc(N2CCOCC2)n1-c1ccccc1
InChIInChI=1S/C24H22N6O/c1-17-21(20-9-5-6-10-22(20)26-17)15-18(16-25)23-27-28-24(29-11-13-31-14-12-29)30(23)19-7-3-2-4-8-19/h2-10,15,26H,11-14H2,1H3
InChIKeyDRTRHQVHHXYDNS-UHFFFAOYSA-N
XLogP3.96
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-(2-methyl-1H-indol-3-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile?
The IUPAC name of 3-(2-methyl-1H-indol-3-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile (CID 4688071) is 3-(2-methyl-1H-indol-3-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(2-methyl-1H-indol-3-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile?
The canonical SMILES for 3-(2-methyl-1H-indol-3-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile is Cc1[nH]c2ccccc2c1C=C(C#N)c1nnc(N2CCOCC2)n1-c1ccccc1.
What is the InChIKey of 3-(2-methyl-1H-indol-3-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile?
The InChIKey is DRTRHQVHHXYDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O/c1-17-21(20-9-5-6-10-22(20)26-17)15-18(16-25)23-27-28-24(29-11-13-31-14-12-29)30(23)19-7-3-2-4-8-19/h2-10,15,26H,11-14H2,1H3.
What are the key properties of 3-(2-methyl-1H-indol-3-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile?
3-(2-methyl-1H-indol-3-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile has a molecular weight of 410.48 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1H-indol-3-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile is sourced from PubChem (CID 4688071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).