2-[1-benzoyl-5-(dimethylamino)-4-(trifluoromethyl)indol-3-yl]acetaldehyde

C20H17F3N2O2 — CID 57035996

IUPAC2-[1-benzoyl-5-(dimethylamino)-4-(trifluoromethyl)indol-3-yl]acetaldehyde
SMILESCN(C)c1ccc2c(c(CC=O)cn2C(=O)c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C20H17F3N2O2/c1-24(2)16-9-8-15-17(18(16)20(21,22)23)14(10-11-26)12-25(15)19(27)13-6-4-3-5-7-13/h3-9,11-12H,10H2,1-2H3
InChIKeyTXHWFFDTVAJBFK-UHFFFAOYSA-N
MW374.36 g/mol
LogP4.16
Rot. Bonds4

About 2-[1-benzoyl-5-(dimethylamino)-4-(trifluoromethyl)indol-3-yl]acetaldehyde

2-[1-benzoyl-5-(dimethylamino)-4-(trifluoromethyl)indol-3-yl]acetaldehyde (PubChem CID 57035996) has the molecular formula C20H17F3N2O2 and a molecular weight of 374.36 g/mol. Its IUPAC name is 2-[1-benzoyl-5-(dimethylamino)-4-(trifluoromethyl)indol-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[1-benzoyl-5-(dimethylamino)-4-(trifluoromethyl)indol-3-yl]acetaldehyde
PubChem CID57035996
Molecular FormulaC20H17F3N2O2
Molecular Weight374.36 g/mol
Exact Mass374.12
IUPAC Name2-[1-benzoyl-5-(dimethylamino)-4-(trifluoromethyl)indol-3-yl]acetaldehyde
SMILESCN(C)c1ccc2c(c(CC=O)cn2C(=O)c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C20H17F3N2O2/c1-24(2)16-9-8-15-17(18(16)20(21,22)23)14(10-11-26)12-25(15)19(27)13-6-4-3-5-7-13/h3-9,11-12H,10H2,1-2H3
InChIKeyTXHWFFDTVAJBFK-UHFFFAOYSA-N
XLogP4.16
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-benzoyl-5-(dimethylamino)-4-(trifluoromethyl)indol-3-yl]acetaldehyde?
The IUPAC name of 2-[1-benzoyl-5-(dimethylamino)-4-(trifluoromethyl)indol-3-yl]acetaldehyde (CID 57035996) is 2-[1-benzoyl-5-(dimethylamino)-4-(trifluoromethyl)indol-3-yl]acetaldehyde.
What is the SMILES notation for 2-[1-benzoyl-5-(dimethylamino)-4-(trifluoromethyl)indol-3-yl]acetaldehyde?
The canonical SMILES for 2-[1-benzoyl-5-(dimethylamino)-4-(trifluoromethyl)indol-3-yl]acetaldehyde is CN(C)c1ccc2c(c(CC=O)cn2C(=O)c2ccccc2)c1C(F)(F)F.
What is the InChIKey of 2-[1-benzoyl-5-(dimethylamino)-4-(trifluoromethyl)indol-3-yl]acetaldehyde?
The InChIKey is TXHWFFDTVAJBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O2/c1-24(2)16-9-8-15-17(18(16)20(21,22)23)14(10-11-26)12-25(15)19(27)13-6-4-3-5-7-13/h3-9,11-12H,10H2,1-2H3.
What are the key properties of 2-[1-benzoyl-5-(dimethylamino)-4-(trifluoromethyl)indol-3-yl]acetaldehyde?
2-[1-benzoyl-5-(dimethylamino)-4-(trifluoromethyl)indol-3-yl]acetaldehyde has a molecular weight of 374.36 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzoyl-5-(dimethylamino)-4-(trifluoromethyl)indol-3-yl]acetaldehyde is sourced from PubChem (CID 57035996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).