[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-[3-(trifluoromethoxy)phenyl]phenyl]methanone

C28H24F3N3O3 — CID 46880498

IUPAC[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-[3-(trifluoromethoxy)phenyl]phenyl]methanone
SMILESC[C@H]1CN(C(=O)c2ccc(-c3cccc(OC(F)(F)F)c3)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIInChI=1S/C28H24F3N3O3/c1-18-17-33(13-14-34(18)27(36)23-10-7-20-11-12-32-25(20)16-23)26(35)21-8-5-19(6-9-21)22-3-2-4-24(15-22)37-28(29,30)31/h2-12,15-16,18,32H,13-14,17H2,1H3/t18-/m0/s1
InChIKeyUPQNBHKMICCAIA-SFHVURJKSA-N
MW507.51 g/mol
LogP5.72
Rot. Bonds4

About [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-[3-(trifluoromethoxy)phenyl]phenyl]methanone

[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-[3-(trifluoromethoxy)phenyl]phenyl]methanone (PubChem CID 46880498) has the molecular formula C28H24F3N3O3 and a molecular weight of 507.51 g/mol. Its IUPAC name is [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-[3-(trifluoromethoxy)phenyl]phenyl]methanone.

Molecular Properties

Compound Name[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-[3-(trifluoromethoxy)phenyl]phenyl]methanone
PubChem CID46880498
Molecular FormulaC28H24F3N3O3
Molecular Weight507.51 g/mol
Exact Mass507.18
IUPAC Name[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-[3-(trifluoromethoxy)phenyl]phenyl]methanone
SMILESC[C@H]1CN(C(=O)c2ccc(-c3cccc(OC(F)(F)F)c3)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIInChI=1S/C28H24F3N3O3/c1-18-17-33(13-14-34(18)27(36)23-10-7-20-11-12-32-25(20)16-23)26(35)21-8-5-19(6-9-21)22-3-2-4-24(15-22)37-28(29,30)31/h2-12,15-16,18,32H,13-14,17H2,1H3/t18-/m0/s1
InChIKeyUPQNBHKMICCAIA-SFHVURJKSA-N
XLogP5.72
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.51
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-[3-(trifluoromethoxy)phenyl]phenyl]methanone?
The IUPAC name of [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-[3-(trifluoromethoxy)phenyl]phenyl]methanone (CID 46880498) is [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-[3-(trifluoromethoxy)phenyl]phenyl]methanone.
What is the SMILES notation for [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-[3-(trifluoromethoxy)phenyl]phenyl]methanone?
The canonical SMILES for [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-[3-(trifluoromethoxy)phenyl]phenyl]methanone is C[C@H]1CN(C(=O)c2ccc(-c3cccc(OC(F)(F)F)c3)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1.
What is the InChIKey of [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-[3-(trifluoromethoxy)phenyl]phenyl]methanone?
The InChIKey is UPQNBHKMICCAIA-SFHVURJKSA-N. The full InChI is InChI=1S/C28H24F3N3O3/c1-18-17-33(13-14-34(18)27(36)23-10-7-20-11-12-32-25(20)16-23)26(35)21-8-5-19(6-9-21)22-3-2-4-24(15-22)37-28(29,30)31/h2-12,15-16,18,32H,13-14,17H2,1H3/t18-/m0/s1.
What are the key properties of [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-[3-(trifluoromethoxy)phenyl]phenyl]methanone?
[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-[3-(trifluoromethoxy)phenyl]phenyl]methanone has a molecular weight of 507.51 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-[3-(trifluoromethoxy)phenyl]phenyl]methanone is sourced from PubChem (CID 46880498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).