3-[2-(1H-indol-3-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]quinazolin-4-one

C25H18F3N3O2 — CID 176910401

IUPAC3-[2-(1H-indol-3-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]quinazolin-4-one
SMILESO=c1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2ncn1CCc1c[nH]c2ccccc12
InChIInChI=1S/C25H18F3N3O2/c26-25(27,28)33-19-8-5-16(6-9-19)17-7-10-23-21(13-17)24(32)31(15-30-23)12-11-18-14-29-22-4-2-1-3-20(18)22/h1-10,13-15,29H,11-12H2
InChIKeyDCERFWAXYNOYLQ-UHFFFAOYSA-N
MW449.43 g/mol
LogP5.69
Rot. Bonds5

About 3-[2-(1H-indol-3-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]quinazolin-4-one

3-[2-(1H-indol-3-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]quinazolin-4-one (PubChem CID 176910401) has the molecular formula C25H18F3N3O2 and a molecular weight of 449.43 g/mol. Its IUPAC name is 3-[2-(1H-indol-3-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[2-(1H-indol-3-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]quinazolin-4-one
PubChem CID176910401
Molecular FormulaC25H18F3N3O2
Molecular Weight449.43 g/mol
Exact Mass449.14
IUPAC Name3-[2-(1H-indol-3-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]quinazolin-4-one
SMILESO=c1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2ncn1CCc1c[nH]c2ccccc12
InChIInChI=1S/C25H18F3N3O2/c26-25(27,28)33-19-8-5-16(6-9-19)17-7-10-23-21(13-17)24(32)31(15-30-23)12-11-18-14-29-22-4-2-1-3-20(18)22/h1-10,13-15,29H,11-12H2
InChIKeyDCERFWAXYNOYLQ-UHFFFAOYSA-N
XLogP5.69
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.43
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]benzoate
CID 176910375
methyl 2-[4-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]phenyl]acetate
CID 176910363
3-[2-(1H-indol-3-yl)ethyl]-6-quinolin-7-ylquinazolin-4-one
CID 176910366
6-(3,6-dihydro-2H-pyran-4-yl)-3-[2-(1H-indol-3-yl)ethyl]quinazolin-4-one
CID 176910383
N-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]oxane-4-carboxamide
CID 176910364
N-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]pyridine-3-carboxamide
CID 176910347
N-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]-2-nitrobenzenesulfonamide
CID 176910377
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]thiourea
CID 176910405
6-(4-oxoquinazolin-3-yl)-N-[4-(trifluoromethoxy)phenyl]hexanamide
CID 4899813
3-(1H-imidazol-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
CID 70974631
1-[3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 162429621
N-[2-(1H-indol-3-yl)ethyl]-2-[4-(trifluoromethoxy)phenyl]tetrazole-5-carboxamide
CID 71791639

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-indol-3-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]quinazolin-4-one?
The IUPAC name of 3-[2-(1H-indol-3-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]quinazolin-4-one (CID 176910401) is 3-[2-(1H-indol-3-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]quinazolin-4-one.
What is the SMILES notation for 3-[2-(1H-indol-3-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]quinazolin-4-one?
The canonical SMILES for 3-[2-(1H-indol-3-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]quinazolin-4-one is O=c1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2ncn1CCc1c[nH]c2ccccc12.
What is the InChIKey of 3-[2-(1H-indol-3-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]quinazolin-4-one?
The InChIKey is DCERFWAXYNOYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O2/c26-25(27,28)33-19-8-5-16(6-9-19)17-7-10-23-21(13-17)24(32)31(15-30-23)12-11-18-14-29-22-4-2-1-3-20(18)22/h1-10,13-15,29H,11-12H2.
What are the key properties of 3-[2-(1H-indol-3-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]quinazolin-4-one?
3-[2-(1H-indol-3-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]quinazolin-4-one has a molecular weight of 449.43 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-indol-3-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]quinazolin-4-one is sourced from PubChem (CID 176910401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).