5-chloro-2-[1-[2-(6-chloro-1H-indol-3-yl)ethyl]piperidin-4-yl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid

C25H23Cl2F3N4O3 — CID 135853248

IUPAC5-chloro-2-[1-[2-(6-chloro-1H-indol-3-yl)ethyl]piperidin-4-yl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1[nH]c(C2CCN(CCc3c[nH]c4cc(Cl)ccc34)CC2)nc2cccc(Cl)c12
InChIInChI=1S/C23H22Cl2N4O.C2HF3O2/c24-16-4-5-17-15(13-26-20(17)12-16)8-11-29-9-6-14(7-10-29)22-27-19-3-1-2-18(25)21(19)23(30)28-22;3-2(4,5)1(6)7/h1-5,12-14,26H,6-11H2,(H,27,28,30);(H,6,7)
InChIKeyDTJBDXSZQOKCSK-UHFFFAOYSA-N
MW555.38 g/mol
LogP5.77
Rot. Bonds4

About 5-chloro-2-[1-[2-(6-chloro-1H-indol-3-yl)ethyl]piperidin-4-yl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid

5-chloro-2-[1-[2-(6-chloro-1H-indol-3-yl)ethyl]piperidin-4-yl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 135853248) has the molecular formula C25H23Cl2F3N4O3 and a molecular weight of 555.38 g/mol. Its IUPAC name is 5-chloro-2-[1-[2-(6-chloro-1H-indol-3-yl)ethyl]piperidin-4-yl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-chloro-2-[1-[2-(6-chloro-1H-indol-3-yl)ethyl]piperidin-4-yl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
PubChem CID135853248
Molecular FormulaC25H23Cl2F3N4O3
Molecular Weight555.38 g/mol
Exact Mass554.11
IUPAC Name5-chloro-2-[1-[2-(6-chloro-1H-indol-3-yl)ethyl]piperidin-4-yl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1[nH]c(C2CCN(CCc3c[nH]c4cc(Cl)ccc34)CC2)nc2cccc(Cl)c12
InChIInChI=1S/C23H22Cl2N4O.C2HF3O2/c24-16-4-5-17-15(13-26-20(17)12-16)8-11-29-9-6-14(7-10-29)22-27-19-3-1-2-18(25)21(19)23(30)28-22;3-2(4,5)1(6)7/h1-5,12-14,26H,6-11H2,(H,27,28,30);(H,6,7)
InChIKeyDTJBDXSZQOKCSK-UHFFFAOYSA-N
XLogP5.77
TPSA102.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.38
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-chloro-2-[1-[2-(6-chloro-1H-indol-3-yl)ethyl]piperidin-4-yl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid with MolForge

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

Launch Full Analysis

Related Compounds

7-chloro-2-[1-[2-(6-chloro-1H-indol-3-yl)ethyl]piperidin-4-yl]-3H-quinazolin-4-one
CID 135853204
2-[1-[2-(5-chloro-2H-indazol-3-yl)ethyl]piperidin-4-yl]-5-fluoro-3H-quinazolin-4-one
CID 135853234
6-chloro-3-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidin-1-yl]ethyl]-1H-indole;oxalic acid
CID 18406967
5-[4-[2-(6-chloro-1H-indol-3-yl)ethyl]piperazin-1-yl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
CID 18184313
4-fluoro-2-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]-1H-indole
CID 22364686
4-(6-chloro-1H-benzimidazol-2-yl)-N-phenylpiperidine-1-carboxamide
CID 1429783
3-[2-[4-(3-chlorophenoxy)piperidin-1-yl]ethyl]-1H-indole
CID 21428727
4-(6-chloro-1H-benzimidazol-2-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 1429886
(3S)-1-[2-(6-chloro-1H-indol-3-yl)acetyl]piperidine-3-carboxylic acid
CID 97323831
3-[2-[4-[2,2-bis(trifluoromethyl)-3H-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]-6-chloro-1H-indole
CID 18184287
2-(7-chloro-4-oxo-1H-quinolin-3-yl)acetic acid
CID 84700341
2-chloro-N-[2-(6-chloro-1H-indol-3-yl)ethyl]-6-fluorobenzamide
CID 113083839

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[1-[2-(6-chloro-1H-indol-3-yl)ethyl]piperidin-4-yl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-chloro-2-[1-[2-(6-chloro-1H-indol-3-yl)ethyl]piperidin-4-yl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid (CID 135853248) is 5-chloro-2-[1-[2-(6-chloro-1H-indol-3-yl)ethyl]piperidin-4-yl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-chloro-2-[1-[2-(6-chloro-1H-indol-3-yl)ethyl]piperidin-4-yl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-chloro-2-[1-[2-(6-chloro-1H-indol-3-yl)ethyl]piperidin-4-yl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=c1[nH]c(C2CCN(CCc3c[nH]c4cc(Cl)ccc34)CC2)nc2cccc(Cl)c12.
What is the InChIKey of 5-chloro-2-[1-[2-(6-chloro-1H-indol-3-yl)ethyl]piperidin-4-yl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is DTJBDXSZQOKCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N4O.C2HF3O2/c24-16-4-5-17-15(13-26-20(17)12-16)8-11-29-9-6-14(7-10-29)22-27-19-3-1-2-18(25)21(19)23(30)28-22;3-2(4,5)1(6)7/h1-5,12-14,26H,6-11H2,(H,27,28,30);(H,6,7).
What are the key properties of 5-chloro-2-[1-[2-(6-chloro-1H-indol-3-yl)ethyl]piperidin-4-yl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid?
5-chloro-2-[1-[2-(6-chloro-1H-indol-3-yl)ethyl]piperidin-4-yl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 555.38 g/mol, XLogP of 5.77, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[1-[2-(6-chloro-1H-indol-3-yl)ethyl]piperidin-4-yl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135853248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).