(1-benzyl-2,3-dimethylindol-5-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone

C29H30FN3O — CID 19291085

IUPAC(1-benzyl-2,3-dimethylindol-5-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESCc1c(C)n(Cc2ccccc2)c2ccc(C(=O)N3CCN(Cc4cccc(F)c4)CC3)cc12
InChIInChI=1S/C29H30FN3O/c1-21-22(2)33(20-23-7-4-3-5-8-23)28-12-11-25(18-27(21)28)29(34)32-15-13-31(14-16-32)19-24-9-6-10-26(30)17-24/h3-12,17-18H,13-16,19-20H2,1-2H3
InChIKeyBECSYOGVPQBTPK-UHFFFAOYSA-N
MW455.58 g/mol
LogP5.40
Rot. Bonds5

About (1-benzyl-2,3-dimethylindol-5-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone

(1-benzyl-2,3-dimethylindol-5-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19291085) has the molecular formula C29H30FN3O and a molecular weight of 455.58 g/mol. Its IUPAC name is (1-benzyl-2,3-dimethylindol-5-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-benzyl-2,3-dimethylindol-5-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID19291085
Molecular FormulaC29H30FN3O
Molecular Weight455.58 g/mol
Exact Mass455.24
IUPAC Name(1-benzyl-2,3-dimethylindol-5-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESCc1c(C)n(Cc2ccccc2)c2ccc(C(=O)N3CCN(Cc4cccc(F)c4)CC3)cc12
InChIInChI=1S/C29H30FN3O/c1-21-22(2)33(20-23-7-4-3-5-8-23)28-12-11-25(18-27(21)28)29(34)32-15-13-31(14-16-32)19-24-9-6-10-26(30)17-24/h3-12,17-18H,13-16,19-20H2,1-2H3
InChIKeyBECSYOGVPQBTPK-UHFFFAOYSA-N
XLogP5.40
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.58
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(1-benzyl-2,3-dimethylindol-5-yl)-(4-benzylpiperazin-1-yl)methanone
CID 1040631
[4-(1-benzyl-2,3-dimethylindole-5-carbonyl)piperazin-1-yl]-phenylmethanone
CID 1074923
[1-[(4-fluorophenyl)methyl]-2,3-dimethylindol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 20940239
[4-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]methyl]phenyl]-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methanone
CID 118666883
[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 134045304
[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-[9-[3-(4-methylpiperazin-1-yl)propyl]carbazol-3-yl]methanone
CID 118666931
[4-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]amino]phenyl]-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methanone
CID 118666763
[3-[[1-(3-chloropropyl)-2,3-dimethylindol-5-yl]methyl]phenyl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone
CID 118666822
[3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]amino]phenyl]-[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methanone
CID 118666877
[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 764804
(4-fluorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 828785
1-benzyl-4-[(3-fluorophenyl)methyl]piperazine
CID 764596

Frequently Asked Questions

What is the IUPAC name of (1-benzyl-2,3-dimethylindol-5-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (1-benzyl-2,3-dimethylindol-5-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone (CID 19291085) is (1-benzyl-2,3-dimethylindol-5-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (1-benzyl-2,3-dimethylindol-5-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (1-benzyl-2,3-dimethylindol-5-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone is Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)N3CCN(Cc4cccc(F)c4)CC3)cc12.
What is the InChIKey of (1-benzyl-2,3-dimethylindol-5-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is BECSYOGVPQBTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O/c1-21-22(2)33(20-23-7-4-3-5-8-23)28-12-11-25(18-27(21)28)29(34)32-15-13-31(14-16-32)19-24-9-6-10-26(30)17-24/h3-12,17-18H,13-16,19-20H2,1-2H3.
What are the key properties of (1-benzyl-2,3-dimethylindol-5-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone?
(1-benzyl-2,3-dimethylindol-5-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 455.58 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-2,3-dimethylindol-5-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19291085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).