[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 2-(dimethylamino)acetate

C21H19N3O3 — CID 644355

IUPAC[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 2-(dimethylamino)acetate
SMILESCN(C)CC(=O)Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1
InChIInChI=1S/C21H19N3O3/c1-24(2)12-20(25)27-15-7-8-17-14(9-15)11-19(23-17)21(26)18-10-13-5-3-4-6-16(13)22-18/h3-11,22-23H,12H2,1-2H3
InChIKeyHFEANGBCVOPJFK-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.35
Rot. Bonds5

About [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 2-(dimethylamino)acetate

[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 2-(dimethylamino)acetate (PubChem CID 644355) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 2-(dimethylamino)acetate.

Molecular Properties

Compound Name[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 2-(dimethylamino)acetate
PubChem CID644355
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 2-(dimethylamino)acetate
SMILESCN(C)CC(=O)Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1
InChIInChI=1S/C21H19N3O3/c1-24(2)12-20(25)27-15-7-8-17-14(9-15)11-19(23-17)21(26)18-10-13-5-3-4-6-16(13)22-18/h3-11,22-23H,12H2,1-2H3
InChIKeyHFEANGBCVOPJFK-UHFFFAOYSA-N
XLogP3.35
TPSA78.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 2-(dimethylamino)acetate?
The IUPAC name of [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 2-(dimethylamino)acetate (CID 644355) is [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 2-(dimethylamino)acetate.
What is the SMILES notation for [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 2-(dimethylamino)acetate?
The canonical SMILES for [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 2-(dimethylamino)acetate is CN(C)CC(=O)Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1.
What is the InChIKey of [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 2-(dimethylamino)acetate?
The InChIKey is HFEANGBCVOPJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-24(2)12-20(25)27-15-7-8-17-14(9-15)11-19(23-17)21(26)18-10-13-5-3-4-6-16(13)22-18/h3-11,22-23H,12H2,1-2H3.
What are the key properties of [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 2-(dimethylamino)acetate?
[2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 2-(dimethylamino)acetate has a molecular weight of 361.40 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indole-2-carbonyl)-1H-indol-5-yl] 2-(dimethylamino)acetate is sourced from PubChem (CID 644355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).