1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dichlorophenyl)-3-(1H-indol-3-yl)propan-1-one

C34H31Cl2N3O — CID 42803011

IUPAC1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dichlorophenyl)-3-(1H-indol-3-yl)propan-1-one
SMILESO=C(CC(c1ccc(Cl)c(Cl)c1)c1c[nH]c2ccccc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C34H31Cl2N3O/c35-30-16-15-26(21-31(30)36)28(29-23-37-32-14-8-7-13-27(29)32)22-33(40)38-17-19-39(20-18-38)34(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-16,21,23,28,34,37H,17-20,22H2
InChIKeyXAYAMEZJOHYPMY-UHFFFAOYSA-N
MW568.55 g/mol
LogP7.93
Rot. Bonds7

About 1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dichlorophenyl)-3-(1H-indol-3-yl)propan-1-one

1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dichlorophenyl)-3-(1H-indol-3-yl)propan-1-one (PubChem CID 42803011) has the molecular formula C34H31Cl2N3O and a molecular weight of 568.55 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dichlorophenyl)-3-(1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dichlorophenyl)-3-(1H-indol-3-yl)propan-1-one
PubChem CID42803011
Molecular FormulaC34H31Cl2N3O
Molecular Weight568.55 g/mol
Exact Mass567.18
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dichlorophenyl)-3-(1H-indol-3-yl)propan-1-one
SMILESO=C(CC(c1ccc(Cl)c(Cl)c1)c1c[nH]c2ccccc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C34H31Cl2N3O/c35-30-16-15-26(21-31(30)36)28(29-23-37-32-14-8-7-13-27(29)32)22-33(40)38-17-19-39(20-18-38)34(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-16,21,23,28,34,37H,17-20,22H2
InChIKeyXAYAMEZJOHYPMY-UHFFFAOYSA-N
XLogP7.93
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.55
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-acetylpiperazin-1-yl)-3-(1H-indol-3-yl)-3-(3-methoxyphenyl)propan-1-one
CID 42802265
3-(1H-indol-3-yl)-3-(3-methylphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 3613244
1-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 10005964
3-(4-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)propan-1-one
CID 42802185
3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)propan-1-one
CID 42808915
1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-3-(4-methoxyphenyl)propan-1-one
CID 42808911
1-(4-benzhydrylpiperazin-1-yl)-3,3-diphenylpropan-1-one;hydrochloride
CID 119057587
3-(2-chlorophenyl)-3-(1H-indol-3-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 42803962
1-(4-benzylpiperidin-1-yl)-3-(1H-indol-3-yl)-3-(3-phenoxyphenyl)propan-1-one
CID 46122904
ethyl 4-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)propanoyl]piperazine-1-carboxylate
CID 93122139
(3S)-3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 93122166
(3S)-3-(1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 93122152

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dichlorophenyl)-3-(1H-indol-3-yl)propan-1-one?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dichlorophenyl)-3-(1H-indol-3-yl)propan-1-one (CID 42803011) is 1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dichlorophenyl)-3-(1H-indol-3-yl)propan-1-one.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dichlorophenyl)-3-(1H-indol-3-yl)propan-1-one?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dichlorophenyl)-3-(1H-indol-3-yl)propan-1-one is O=C(CC(c1ccc(Cl)c(Cl)c1)c1c[nH]c2ccccc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dichlorophenyl)-3-(1H-indol-3-yl)propan-1-one?
The InChIKey is XAYAMEZJOHYPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31Cl2N3O/c35-30-16-15-26(21-31(30)36)28(29-23-37-32-14-8-7-13-27(29)32)22-33(40)38-17-19-39(20-18-38)34(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-16,21,23,28,34,37H,17-20,22H2.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dichlorophenyl)-3-(1H-indol-3-yl)propan-1-one?
1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dichlorophenyl)-3-(1H-indol-3-yl)propan-1-one has a molecular weight of 568.55 g/mol, XLogP of 7.93, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dichlorophenyl)-3-(1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 42803011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).