4-[[1-[4-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]butyl]-2-methylindol-3-yl]methyl]benzamide;hydrate

C29H41FN4O2 — CID 162335155

IUPAC4-[[1-[4-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]butyl]-2-methylindol-3-yl]methyl]benzamide;hydrate
SMILESCc1c(Cc2ccc(C(N)=O)cc2)c2ccccc2n1CCCCN1CCN(CC(C)(C)F)CC1.O
InChIInChI=1S/C29H39FN4O.H2O/c1-22-26(20-23-10-12-24(13-11-23)28(31)35)25-8-4-5-9-27(25)34(22)15-7-6-14-32-16-18-33(19-17-32)21-29(2,3)30;/h4-5,8-13H,6-7,14-21H2,1-3H3,(H2,31,35);1H2
InChIKeyIERINQBXJMCLSY-UHFFFAOYSA-N
MW496.67 g/mol
LogP3.96
Rot. Bonds10

About 4-[[1-[4-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]butyl]-2-methylindol-3-yl]methyl]benzamide;hydrate

4-[[1-[4-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]butyl]-2-methylindol-3-yl]methyl]benzamide;hydrate (PubChem CID 162335155) has the molecular formula C29H41FN4O2 and a molecular weight of 496.67 g/mol. Its IUPAC name is 4-[[1-[4-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]butyl]-2-methylindol-3-yl]methyl]benzamide;hydrate.

Molecular Properties

Compound Name4-[[1-[4-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]butyl]-2-methylindol-3-yl]methyl]benzamide;hydrate
PubChem CID162335155
Molecular FormulaC29H41FN4O2
Molecular Weight496.67 g/mol
Exact Mass496.32
IUPAC Name4-[[1-[4-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]butyl]-2-methylindol-3-yl]methyl]benzamide;hydrate
SMILESCc1c(Cc2ccc(C(N)=O)cc2)c2ccccc2n1CCCCN1CCN(CC(C)(C)F)CC1.O
InChIInChI=1S/C29H39FN4O.H2O/c1-22-26(20-23-10-12-24(13-11-23)28(31)35)25-8-4-5-9-27(25)34(22)15-7-6-14-32-16-18-33(19-17-32)21-29(2,3)30;/h4-5,8-13H,6-7,14-21H2,1-3H3,(H2,31,35);1H2
InChIKeyIERINQBXJMCLSY-UHFFFAOYSA-N
XLogP3.96
TPSA86.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.67
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-[3-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]propyl]-2-methylindol-3-yl]methyl]-N-hydroxybenzamide
CID 118212106
N-hydroxy-4-[[2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methyl]benzamide
CID 118211713
methyl 4-[[1-[2-[(3R)-4-(2-fluoro-2-methylpropyl)-3-methyl-5-methylidenepiperazin-1-yl]ethyl]-2-methylindol-3-yl]methyl]benzoate
CID 144880095
methyl 4-[[2-methyl-1-(2-piperazin-1-ylethyl)indol-3-yl]methyl]benzoate;hydrochloride
CID 118211796
methyl 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]-2-propylindol-3-yl]methyl]benzoate
CID 118211818
methyl 4-[[1-[2-[(3S,5R)-4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]ethyl]-2-methylindol-3-yl]methyl]benzoate
CID 118218990
4-[[1-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethyl]-2-methylindol-3-yl]methyl]-N-hydroxybenzamide
CID 118211852
4-[[2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-6,7-didehydroindol-3-yl]methyl]benzamide
CID 144880003
4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methyl]benzamide;hydrate
CID 158120402
N-hydroxy-4-[[1-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-2-methylindol-3-yl]methyl]benzamide
CID 118212164
methyl 4-[[2-(3,6-dihydro-2H-pyran-4-yl)-1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate
CID 118211897
methyl 4-[[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate
CID 118211888

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[4-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]butyl]-2-methylindol-3-yl]methyl]benzamide;hydrate?
The IUPAC name of 4-[[1-[4-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]butyl]-2-methylindol-3-yl]methyl]benzamide;hydrate (CID 162335155) is 4-[[1-[4-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]butyl]-2-methylindol-3-yl]methyl]benzamide;hydrate.
What is the SMILES notation for 4-[[1-[4-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]butyl]-2-methylindol-3-yl]methyl]benzamide;hydrate?
The canonical SMILES for 4-[[1-[4-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]butyl]-2-methylindol-3-yl]methyl]benzamide;hydrate is Cc1c(Cc2ccc(C(N)=O)cc2)c2ccccc2n1CCCCN1CCN(CC(C)(C)F)CC1.O.
What is the InChIKey of 4-[[1-[4-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]butyl]-2-methylindol-3-yl]methyl]benzamide;hydrate?
The InChIKey is IERINQBXJMCLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN4O.H2O/c1-22-26(20-23-10-12-24(13-11-23)28(31)35)25-8-4-5-9-27(25)34(22)15-7-6-14-32-16-18-33(19-17-32)21-29(2,3)30;/h4-5,8-13H,6-7,14-21H2,1-3H3,(H2,31,35);1H2.
What are the key properties of 4-[[1-[4-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]butyl]-2-methylindol-3-yl]methyl]benzamide;hydrate?
4-[[1-[4-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]butyl]-2-methylindol-3-yl]methyl]benzamide;hydrate has a molecular weight of 496.67 g/mol, XLogP of 3.96, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[4-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]butyl]-2-methylindol-3-yl]methyl]benzamide;hydrate is sourced from PubChem (CID 162335155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).