2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(1-methyl-2,3-dihydroindol-6-yl)-3-oxopropanenitrile

C23H21N3O3S — CID 167886072

IUPAC2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(1-methyl-2,3-dihydroindol-6-yl)-3-oxopropanenitrile
SMILESCOc1ccc(-c2csc(C(C#N)C(=O)c3ccc4c(c3)N(C)CC4)n2)cc1OC
InChIInChI=1S/C23H21N3O3S/c1-26-9-8-14-4-5-16(10-19(14)26)22(27)17(12-24)23-25-18(13-30-23)15-6-7-20(28-2)21(11-15)29-3/h4-7,10-11,13,17H,8-9H2,1-3H3
InChIKeyAHDCICMFNZGWJA-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.31
Rot. Bonds6

About 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(1-methyl-2,3-dihydroindol-6-yl)-3-oxopropanenitrile

2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(1-methyl-2,3-dihydroindol-6-yl)-3-oxopropanenitrile (PubChem CID 167886072) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(1-methyl-2,3-dihydroindol-6-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(1-methyl-2,3-dihydroindol-6-yl)-3-oxopropanenitrile
PubChem CID167886072
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(1-methyl-2,3-dihydroindol-6-yl)-3-oxopropanenitrile
SMILESCOc1ccc(-c2csc(C(C#N)C(=O)c3ccc4c(c3)N(C)CC4)n2)cc1OC
InChIInChI=1S/C23H21N3O3S/c1-26-9-8-14-4-5-16(10-19(14)26)22(27)17(12-24)23-25-18(13-30-23)15-6-7-20(28-2)21(11-15)29-3/h4-7,10-11,13,17H,8-9H2,1-3H3
InChIKeyAHDCICMFNZGWJA-UHFFFAOYSA-N
XLogP4.31
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(1-methyl-2,3-dihydroindol-6-yl)-3-oxopropanenitrile?
The IUPAC name of 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(1-methyl-2,3-dihydroindol-6-yl)-3-oxopropanenitrile (CID 167886072) is 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(1-methyl-2,3-dihydroindol-6-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(1-methyl-2,3-dihydroindol-6-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(1-methyl-2,3-dihydroindol-6-yl)-3-oxopropanenitrile is COc1ccc(-c2csc(C(C#N)C(=O)c3ccc4c(c3)N(C)CC4)n2)cc1OC.
What is the InChIKey of 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(1-methyl-2,3-dihydroindol-6-yl)-3-oxopropanenitrile?
The InChIKey is AHDCICMFNZGWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-26-9-8-14-4-5-16(10-19(14)26)22(27)17(12-24)23-25-18(13-30-23)15-6-7-20(28-2)21(11-15)29-3/h4-7,10-11,13,17H,8-9H2,1-3H3.
What are the key properties of 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(1-methyl-2,3-dihydroindol-6-yl)-3-oxopropanenitrile?
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(1-methyl-2,3-dihydroindol-6-yl)-3-oxopropanenitrile has a molecular weight of 419.51 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(1-methyl-2,3-dihydroindol-6-yl)-3-oxopropanenitrile is sourced from PubChem (CID 167886072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).