[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-(dimethylamino)benzoate

C22H21N3O3 — CID 7667910

IUPAC[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OCC(=O)c2cn(CCC#N)c3ccccc23)cc1
InChIInChI=1S/C22H21N3O3/c1-24(2)17-10-8-16(9-11-17)22(27)28-15-21(26)19-14-25(13-5-12-23)20-7-4-3-6-18(19)20/h3-4,6-11,14H,5,13,15H2,1-2H3
InChIKeyNAQHSPRRVRUXTC-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.66
Rot. Bonds7

About [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-(dimethylamino)benzoate

[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-(dimethylamino)benzoate (PubChem CID 7667910) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-(dimethylamino)benzoate
PubChem CID7667910
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OCC(=O)c2cn(CCC#N)c3ccccc23)cc1
InChIInChI=1S/C22H21N3O3/c1-24(2)17-10-8-16(9-11-17)22(27)28-15-21(26)19-14-25(13-5-12-23)20-7-4-3-6-18(19)20/h3-4,6-11,14H,5,13,15H2,1-2H3
InChIKeyNAQHSPRRVRUXTC-UHFFFAOYSA-N
XLogP3.66
TPSA75.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-acetamidobenzoate
CID 7654135
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3,5-difluorobenzoate
CID 55326130
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
CID 7224466
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-bromobenzoate
CID 7775299
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate
CID 55426101
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,5-dimethylbenzoate
CID 8534925
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 55310483
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-nitrobenzoate
CID 7866080
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 16543620
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 55367436
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 55312363
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 55326702

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-(dimethylamino)benzoate?
The IUPAC name of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-(dimethylamino)benzoate (CID 7667910) is [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-(dimethylamino)benzoate.
What is the SMILES notation for [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-(dimethylamino)benzoate?
The canonical SMILES for [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-(dimethylamino)benzoate is CN(C)c1ccc(C(=O)OCC(=O)c2cn(CCC#N)c3ccccc23)cc1.
What is the InChIKey of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-(dimethylamino)benzoate?
The InChIKey is NAQHSPRRVRUXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-24(2)17-10-8-16(9-11-17)22(27)28-15-21(26)19-14-25(13-5-12-23)20-7-4-3-6-18(19)20/h3-4,6-11,14H,5,13,15H2,1-2H3.
What are the key properties of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-(dimethylamino)benzoate?
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-(dimethylamino)benzoate has a molecular weight of 375.43 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-(dimethylamino)benzoate is sourced from PubChem (CID 7667910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).