1-[2-(diethylamino)ethyl]-3-hydroxy-6-(3-hydroxyprop-1-ynyl)-3-naphthalen-2-yl-4-(trifluoromethyl)indol-2-one

C28H27F3N2O3 — CID 11016924

IUPAC1-[2-(diethylamino)ethyl]-3-hydroxy-6-(3-hydroxyprop-1-ynyl)-3-naphthalen-2-yl-4-(trifluoromethyl)indol-2-one
SMILESCCN(CC)CCN1C(=O)C(O)(c2ccc3ccccc3c2)c2c1cc(C#CCO)cc2C(F)(F)F
InChIInChI=1S/C28H27F3N2O3/c1-3-32(4-2)13-14-33-24-17-19(8-7-15-34)16-23(28(29,30)31)25(24)27(36,26(33)35)22-12-11-20-9-5-6-10-21(20)18-22/h5-6,9-12,16-18,34,36H,3-4,13-15H2,1-2H3
InChIKeyMVCDTDJOWSBHKB-UHFFFAOYSA-N
MW496.53 g/mol
LogP4.13
Rot. Bonds6

About 1-[2-(diethylamino)ethyl]-3-hydroxy-6-(3-hydroxyprop-1-ynyl)-3-naphthalen-2-yl-4-(trifluoromethyl)indol-2-one

1-[2-(diethylamino)ethyl]-3-hydroxy-6-(3-hydroxyprop-1-ynyl)-3-naphthalen-2-yl-4-(trifluoromethyl)indol-2-one (PubChem CID 11016924) has the molecular formula C28H27F3N2O3 and a molecular weight of 496.53 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-3-hydroxy-6-(3-hydroxyprop-1-ynyl)-3-naphthalen-2-yl-4-(trifluoromethyl)indol-2-one.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-3-hydroxy-6-(3-hydroxyprop-1-ynyl)-3-naphthalen-2-yl-4-(trifluoromethyl)indol-2-one
PubChem CID11016924
Molecular FormulaC28H27F3N2O3
Molecular Weight496.53 g/mol
Exact Mass496.20
IUPAC Name1-[2-(diethylamino)ethyl]-3-hydroxy-6-(3-hydroxyprop-1-ynyl)-3-naphthalen-2-yl-4-(trifluoromethyl)indol-2-one
SMILESCCN(CC)CCN1C(=O)C(O)(c2ccc3ccccc3c2)c2c1cc(C#CCO)cc2C(F)(F)F
InChIInChI=1S/C28H27F3N2O3/c1-3-32(4-2)13-14-33-24-17-19(8-7-15-34)16-23(28(29,30)31)25(24)27(36,26(33)35)22-12-11-20-9-5-6-10-21(20)18-22/h5-6,9-12,16-18,34,36H,3-4,13-15H2,1-2H3
InChIKeyMVCDTDJOWSBHKB-UHFFFAOYSA-N
XLogP4.13
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(diethylamino)ethyl]-3-hydroxy-6-(3-hydroxyprop-1-ynyl)-3-naphthalen-2-yl-4-(trifluoromethyl)indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-3-hydroxy-6-(3-hydroxyprop-1-ynyl)-3-naphthalen-2-yl-4-(trifluoromethyl)indol-2-one?
The IUPAC name of 1-[2-(diethylamino)ethyl]-3-hydroxy-6-(3-hydroxyprop-1-ynyl)-3-naphthalen-2-yl-4-(trifluoromethyl)indol-2-one (CID 11016924) is 1-[2-(diethylamino)ethyl]-3-hydroxy-6-(3-hydroxyprop-1-ynyl)-3-naphthalen-2-yl-4-(trifluoromethyl)indol-2-one.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-3-hydroxy-6-(3-hydroxyprop-1-ynyl)-3-naphthalen-2-yl-4-(trifluoromethyl)indol-2-one?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-3-hydroxy-6-(3-hydroxyprop-1-ynyl)-3-naphthalen-2-yl-4-(trifluoromethyl)indol-2-one is CCN(CC)CCN1C(=O)C(O)(c2ccc3ccccc3c2)c2c1cc(C#CCO)cc2C(F)(F)F.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-3-hydroxy-6-(3-hydroxyprop-1-ynyl)-3-naphthalen-2-yl-4-(trifluoromethyl)indol-2-one?
The InChIKey is MVCDTDJOWSBHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O3/c1-3-32(4-2)13-14-33-24-17-19(8-7-15-34)16-23(28(29,30)31)25(24)27(36,26(33)35)22-12-11-20-9-5-6-10-21(20)18-22/h5-6,9-12,16-18,34,36H,3-4,13-15H2,1-2H3.
What are the key properties of 1-[2-(diethylamino)ethyl]-3-hydroxy-6-(3-hydroxyprop-1-ynyl)-3-naphthalen-2-yl-4-(trifluoromethyl)indol-2-one?
1-[2-(diethylamino)ethyl]-3-hydroxy-6-(3-hydroxyprop-1-ynyl)-3-naphthalen-2-yl-4-(trifluoromethyl)indol-2-one has a molecular weight of 496.53 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-3-hydroxy-6-(3-hydroxyprop-1-ynyl)-3-naphthalen-2-yl-4-(trifluoromethyl)indol-2-one is sourced from PubChem (CID 11016924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).