[1-[2-[4-(dimethylamino)benzoyl]phenyl]indol-3-yl] acetate

C25H22N2O3 — CID 172641182

IUPAC[1-[2-[4-(dimethylamino)benzoyl]phenyl]indol-3-yl] acetate
SMILESCC(=O)Oc1cn(-c2ccccc2C(=O)c2ccc(N(C)C)cc2)c2ccccc12
InChIInChI=1S/C25H22N2O3/c1-17(28)30-24-16-27(22-10-6-4-8-20(22)24)23-11-7-5-9-21(23)25(29)18-12-14-19(15-13-18)26(2)3/h4-16H,1-3H3
InChIKeyNWIXDGSFOODYKO-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.85
Rot. Bonds5

About [1-[2-[4-(dimethylamino)benzoyl]phenyl]indol-3-yl] acetate

[1-[2-[4-(dimethylamino)benzoyl]phenyl]indol-3-yl] acetate (PubChem CID 172641182) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is [1-[2-[4-(dimethylamino)benzoyl]phenyl]indol-3-yl] acetate.

Molecular Properties

Compound Name[1-[2-[4-(dimethylamino)benzoyl]phenyl]indol-3-yl] acetate
PubChem CID172641182
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name[1-[2-[4-(dimethylamino)benzoyl]phenyl]indol-3-yl] acetate
SMILESCC(=O)Oc1cn(-c2ccccc2C(=O)c2ccc(N(C)C)cc2)c2ccccc12
InChIInChI=1S/C25H22N2O3/c1-17(28)30-24-16-27(22-10-6-4-8-20(22)24)23-11-7-5-9-21(23)25(29)18-12-14-19(15-13-18)26(2)3/h4-16H,1-3H3
InChIKeyNWIXDGSFOODYKO-UHFFFAOYSA-N
XLogP4.85
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[4-(dimethylamino)benzoyl]phenyl]indol-3-yl] acetate?
The IUPAC name of [1-[2-[4-(dimethylamino)benzoyl]phenyl]indol-3-yl] acetate (CID 172641182) is [1-[2-[4-(dimethylamino)benzoyl]phenyl]indol-3-yl] acetate.
What is the SMILES notation for [1-[2-[4-(dimethylamino)benzoyl]phenyl]indol-3-yl] acetate?
The canonical SMILES for [1-[2-[4-(dimethylamino)benzoyl]phenyl]indol-3-yl] acetate is CC(=O)Oc1cn(-c2ccccc2C(=O)c2ccc(N(C)C)cc2)c2ccccc12.
What is the InChIKey of [1-[2-[4-(dimethylamino)benzoyl]phenyl]indol-3-yl] acetate?
The InChIKey is NWIXDGSFOODYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-17(28)30-24-16-27(22-10-6-4-8-20(22)24)23-11-7-5-9-21(23)25(29)18-12-14-19(15-13-18)26(2)3/h4-16H,1-3H3.
What are the key properties of [1-[2-[4-(dimethylamino)benzoyl]phenyl]indol-3-yl] acetate?
[1-[2-[4-(dimethylamino)benzoyl]phenyl]indol-3-yl] acetate has a molecular weight of 398.46 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[4-(dimethylamino)benzoyl]phenyl]indol-3-yl] acetate is sourced from PubChem (CID 172641182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).