(3S)-1-(4-benzhydrylpiperazin-1-yl)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)propan-1-one

C35H34FN3O — CID 93122576

IUPAC(3S)-1-(4-benzhydrylpiperazin-1-yl)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)propan-1-one
SMILESCn1cc([C@@H](CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2cccc(F)c2)c2ccccc21
InChIInChI=1S/C35H34FN3O/c1-37-25-32(30-17-8-9-18-33(30)37)31(28-15-10-16-29(36)23-28)24-34(40)38-19-21-39(22-20-38)35(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-18,23,25,31,35H,19-22,24H2,1H3/t31-/m0/s1
InChIKeyZOSJEHIVIJYEDD-HKBQPEDESA-N
MW531.68 g/mol
LogP6.77
Rot. Bonds7

About (3S)-1-(4-benzhydrylpiperazin-1-yl)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)propan-1-one

(3S)-1-(4-benzhydrylpiperazin-1-yl)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)propan-1-one (PubChem CID 93122576) has the molecular formula C35H34FN3O and a molecular weight of 531.68 g/mol. Its IUPAC name is (3S)-1-(4-benzhydrylpiperazin-1-yl)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)propan-1-one.

Molecular Properties

Compound Name(3S)-1-(4-benzhydrylpiperazin-1-yl)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)propan-1-one
PubChem CID93122576
Molecular FormulaC35H34FN3O
Molecular Weight531.68 g/mol
Exact Mass531.27
IUPAC Name(3S)-1-(4-benzhydrylpiperazin-1-yl)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)propan-1-one
SMILESCn1cc([C@@H](CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2cccc(F)c2)c2ccccc21
InChIInChI=1S/C35H34FN3O/c1-37-25-32(30-17-8-9-18-33(30)37)31(28-15-10-16-29(36)23-28)24-34(40)38-19-21-39(22-20-38)35(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-18,23,25,31,35H,19-22,24H2,1H3/t31-/m0/s1
InChIKeyZOSJEHIVIJYEDD-HKBQPEDESA-N
XLogP6.77
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.68
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 93122600
3-(1-methylindol-3-yl)-3-(3-methylphenyl)-1-morpholin-4-ylpropan-1-one
CID 42774723
1-(4-benzylpiperazin-1-yl)-3-(4-fluorophenyl)-3-(1-methylindol-3-yl)propan-1-one
CID 4273313
3-(4-fluorophenyl)-3-(1-methylindol-3-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 4535918
(3S)-3-(1-methylindol-3-yl)-3-(3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 93064354
(3R)-1-(4-benzhydrylpiperazin-1-yl)-3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propan-1-one
CID 98425726
3-(1-methylindol-3-yl)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 42774763
3-(3-chlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(1-methylindol-3-yl)propan-1-one
CID 42774836
3-[3-(4-chlorophenoxy)phenyl]-3-(1-methylindol-3-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 83285652
1-(4-benzhydrylpiperazin-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-thiophen-3-ylpropan-1-one
CID 4049531
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(1-methylindol-3-yl)-3-phenylpropan-1-one
CID 42774748
3-[3-(4-chlorophenoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-3-(1-methylindol-3-yl)propan-1-one
CID 83285658

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-benzhydrylpiperazin-1-yl)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)propan-1-one?
The IUPAC name of (3S)-1-(4-benzhydrylpiperazin-1-yl)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)propan-1-one (CID 93122576) is (3S)-1-(4-benzhydrylpiperazin-1-yl)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)propan-1-one.
What is the SMILES notation for (3S)-1-(4-benzhydrylpiperazin-1-yl)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)propan-1-one?
The canonical SMILES for (3S)-1-(4-benzhydrylpiperazin-1-yl)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)propan-1-one is Cn1cc([C@@H](CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2cccc(F)c2)c2ccccc21.
What is the InChIKey of (3S)-1-(4-benzhydrylpiperazin-1-yl)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)propan-1-one?
The InChIKey is ZOSJEHIVIJYEDD-HKBQPEDESA-N. The full InChI is InChI=1S/C35H34FN3O/c1-37-25-32(30-17-8-9-18-33(30)37)31(28-15-10-16-29(36)23-28)24-34(40)38-19-21-39(22-20-38)35(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-18,23,25,31,35H,19-22,24H2,1H3/t31-/m0/s1.
What are the key properties of (3S)-1-(4-benzhydrylpiperazin-1-yl)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)propan-1-one?
(3S)-1-(4-benzhydrylpiperazin-1-yl)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)propan-1-one has a molecular weight of 531.68 g/mol, XLogP of 6.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-benzhydrylpiperazin-1-yl)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)propan-1-one is sourced from PubChem (CID 93122576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).