3-cyano-1-[2-(4-methylanilino)-2-oxoethyl]-N-propan-2-ylindole-7-carboxamide

C22H22N4O2 — CID 59745606

IUPAC3-cyano-1-[2-(4-methylanilino)-2-oxoethyl]-N-propan-2-ylindole-7-carboxamide
SMILESCc1ccc(NC(=O)Cn2cc(C#N)c3cccc(C(=O)NC(C)C)c32)cc1
InChIInChI=1S/C22H22N4O2/c1-14(2)24-22(28)19-6-4-5-18-16(11-23)12-26(21(18)19)13-20(27)25-17-9-7-15(3)8-10-17/h4-10,12,14H,13H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyXJFOYNXNJZIDPS-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.60
Rot. Bonds5

About 3-cyano-1-[2-(4-methylanilino)-2-oxoethyl]-N-propan-2-ylindole-7-carboxamide

3-cyano-1-[2-(4-methylanilino)-2-oxoethyl]-N-propan-2-ylindole-7-carboxamide (PubChem CID 59745606) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 3-cyano-1-[2-(4-methylanilino)-2-oxoethyl]-N-propan-2-ylindole-7-carboxamide.

Molecular Properties

Compound Name3-cyano-1-[2-(4-methylanilino)-2-oxoethyl]-N-propan-2-ylindole-7-carboxamide
PubChem CID59745606
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name3-cyano-1-[2-(4-methylanilino)-2-oxoethyl]-N-propan-2-ylindole-7-carboxamide
SMILESCc1ccc(NC(=O)Cn2cc(C#N)c3cccc(C(=O)NC(C)C)c32)cc1
InChIInChI=1S/C22H22N4O2/c1-14(2)24-22(28)19-6-4-5-18-16(11-23)12-26(21(18)19)13-20(27)25-17-9-7-15(3)8-10-17/h4-10,12,14H,13H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyXJFOYNXNJZIDPS-UHFFFAOYSA-N
XLogP3.60
TPSA86.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-1-[2-(4-methylanilino)-2-oxoethyl]-N-propan-2-ylindole-7-carboxamide?
The IUPAC name of 3-cyano-1-[2-(4-methylanilino)-2-oxoethyl]-N-propan-2-ylindole-7-carboxamide (CID 59745606) is 3-cyano-1-[2-(4-methylanilino)-2-oxoethyl]-N-propan-2-ylindole-7-carboxamide.
What is the SMILES notation for 3-cyano-1-[2-(4-methylanilino)-2-oxoethyl]-N-propan-2-ylindole-7-carboxamide?
The canonical SMILES for 3-cyano-1-[2-(4-methylanilino)-2-oxoethyl]-N-propan-2-ylindole-7-carboxamide is Cc1ccc(NC(=O)Cn2cc(C#N)c3cccc(C(=O)NC(C)C)c32)cc1.
What is the InChIKey of 3-cyano-1-[2-(4-methylanilino)-2-oxoethyl]-N-propan-2-ylindole-7-carboxamide?
The InChIKey is XJFOYNXNJZIDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-14(2)24-22(28)19-6-4-5-18-16(11-23)12-26(21(18)19)13-20(27)25-17-9-7-15(3)8-10-17/h4-10,12,14H,13H2,1-3H3,(H,24,28)(H,25,27).
What are the key properties of 3-cyano-1-[2-(4-methylanilino)-2-oxoethyl]-N-propan-2-ylindole-7-carboxamide?
3-cyano-1-[2-(4-methylanilino)-2-oxoethyl]-N-propan-2-ylindole-7-carboxamide has a molecular weight of 374.44 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-1-[2-(4-methylanilino)-2-oxoethyl]-N-propan-2-ylindole-7-carboxamide is sourced from PubChem (CID 59745606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).