5-[1-[2-(diethylamino)ethyl]-3-hydroxy-3-naphthalen-2-yl-2-oxo-4-(trifluoromethyl)indol-6-yl]pent-4-ynamide;hydrochloride

C30H31ClF3N3O3 — CID 45262325

IUPAC5-[1-[2-(diethylamino)ethyl]-3-hydroxy-3-naphthalen-2-yl-2-oxo-4-(trifluoromethyl)indol-6-yl]pent-4-ynamide;hydrochloride
SMILESCCN(CC)CCN1C(=O)C(O)(c2ccc3ccccc3c2)c2c1cc(C#CCCC(N)=O)cc2C(F)(F)F.Cl
InChIInChI=1S/C30H30F3N3O3.ClH/c1-3-35(4-2)15-16-36-25-18-20(9-5-8-12-26(34)37)17-24(30(31,32)33)27(25)29(39,28(36)38)23-14-13-21-10-6-7-11-22(21)19-23;/h6-7,10-11,13-14,17-19,39H,3-4,8,12,15-16H2,1-2H3,(H2,34,37);1H
InChIKeyBCJOQVGCSAJLOM-UHFFFAOYSA-N
MW574.04 g/mol
LogP4.82
Rot. Bonds8

About 5-[1-[2-(diethylamino)ethyl]-3-hydroxy-3-naphthalen-2-yl-2-oxo-4-(trifluoromethyl)indol-6-yl]pent-4-ynamide;hydrochloride

5-[1-[2-(diethylamino)ethyl]-3-hydroxy-3-naphthalen-2-yl-2-oxo-4-(trifluoromethyl)indol-6-yl]pent-4-ynamide;hydrochloride (PubChem CID 45262325) has the molecular formula C30H31ClF3N3O3 and a molecular weight of 574.04 g/mol. Its IUPAC name is 5-[1-[2-(diethylamino)ethyl]-3-hydroxy-3-naphthalen-2-yl-2-oxo-4-(trifluoromethyl)indol-6-yl]pent-4-ynamide;hydrochloride.

Molecular Properties

Compound Name5-[1-[2-(diethylamino)ethyl]-3-hydroxy-3-naphthalen-2-yl-2-oxo-4-(trifluoromethyl)indol-6-yl]pent-4-ynamide;hydrochloride
PubChem CID45262325
Molecular FormulaC30H31ClF3N3O3
Molecular Weight574.04 g/mol
Exact Mass573.20
IUPAC Name5-[1-[2-(diethylamino)ethyl]-3-hydroxy-3-naphthalen-2-yl-2-oxo-4-(trifluoromethyl)indol-6-yl]pent-4-ynamide;hydrochloride
SMILESCCN(CC)CCN1C(=O)C(O)(c2ccc3ccccc3c2)c2c1cc(C#CCCC(N)=O)cc2C(F)(F)F.Cl
InChIInChI=1S/C30H30F3N3O3.ClH/c1-3-35(4-2)15-16-36-25-18-20(9-5-8-12-26(34)37)17-24(30(31,32)33)27(25)29(39,28(36)38)23-14-13-21-10-6-7-11-22(21)19-23;/h6-7,10-11,13-14,17-19,39H,3-4,8,12,15-16H2,1-2H3,(H2,34,37);1H
InChIKeyBCJOQVGCSAJLOM-UHFFFAOYSA-N
XLogP4.82
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.04
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(diethylamino)ethyl]-3-hydroxy-3-naphthalen-2-yl-2-oxo-4-(trifluoromethyl)indol-6-yl]pent-4-ynamide;hydrochloride?
The IUPAC name of 5-[1-[2-(diethylamino)ethyl]-3-hydroxy-3-naphthalen-2-yl-2-oxo-4-(trifluoromethyl)indol-6-yl]pent-4-ynamide;hydrochloride (CID 45262325) is 5-[1-[2-(diethylamino)ethyl]-3-hydroxy-3-naphthalen-2-yl-2-oxo-4-(trifluoromethyl)indol-6-yl]pent-4-ynamide;hydrochloride.
What is the SMILES notation for 5-[1-[2-(diethylamino)ethyl]-3-hydroxy-3-naphthalen-2-yl-2-oxo-4-(trifluoromethyl)indol-6-yl]pent-4-ynamide;hydrochloride?
The canonical SMILES for 5-[1-[2-(diethylamino)ethyl]-3-hydroxy-3-naphthalen-2-yl-2-oxo-4-(trifluoromethyl)indol-6-yl]pent-4-ynamide;hydrochloride is CCN(CC)CCN1C(=O)C(O)(c2ccc3ccccc3c2)c2c1cc(C#CCCC(N)=O)cc2C(F)(F)F.Cl.
What is the InChIKey of 5-[1-[2-(diethylamino)ethyl]-3-hydroxy-3-naphthalen-2-yl-2-oxo-4-(trifluoromethyl)indol-6-yl]pent-4-ynamide;hydrochloride?
The InChIKey is BCJOQVGCSAJLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O3.ClH/c1-3-35(4-2)15-16-36-25-18-20(9-5-8-12-26(34)37)17-24(30(31,32)33)27(25)29(39,28(36)38)23-14-13-21-10-6-7-11-22(21)19-23;/h6-7,10-11,13-14,17-19,39H,3-4,8,12,15-16H2,1-2H3,(H2,34,37);1H.
What are the key properties of 5-[1-[2-(diethylamino)ethyl]-3-hydroxy-3-naphthalen-2-yl-2-oxo-4-(trifluoromethyl)indol-6-yl]pent-4-ynamide;hydrochloride?
5-[1-[2-(diethylamino)ethyl]-3-hydroxy-3-naphthalen-2-yl-2-oxo-4-(trifluoromethyl)indol-6-yl]pent-4-ynamide;hydrochloride has a molecular weight of 574.04 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-(diethylamino)ethyl]-3-hydroxy-3-naphthalen-2-yl-2-oxo-4-(trifluoromethyl)indol-6-yl]pent-4-ynamide;hydrochloride is sourced from PubChem (CID 45262325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).