butyl 4-[[5-(hydroxycarbamoyl)-1-methylindol-3-yl]methyl]piperazine-1-carboxylate

C20H28N4O4 — CID 90768051

IUPACbutyl 4-[[5-(hydroxycarbamoyl)-1-methylindol-3-yl]methyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(Cc2cn(C)c3ccc(C(=O)NO)cc23)CC1
InChIInChI=1S/C20H28N4O4/c1-3-4-11-28-20(26)24-9-7-23(8-10-24)14-16-13-22(2)18-6-5-15(12-17(16)18)19(25)21-27/h5-6,12-13,27H,3-4,7-11,14H2,1-2H3,(H,21,25)
InChIKeyFICYKPMFTBDFKS-UHFFFAOYSA-N
MW388.47 g/mol
LogP2.35
Rot. Bonds6

About butyl 4-[[5-(hydroxycarbamoyl)-1-methylindol-3-yl]methyl]piperazine-1-carboxylate

butyl 4-[[5-(hydroxycarbamoyl)-1-methylindol-3-yl]methyl]piperazine-1-carboxylate (PubChem CID 90768051) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is butyl 4-[[5-(hydroxycarbamoyl)-1-methylindol-3-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[[5-(hydroxycarbamoyl)-1-methylindol-3-yl]methyl]piperazine-1-carboxylate
PubChem CID90768051
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC Namebutyl 4-[[5-(hydroxycarbamoyl)-1-methylindol-3-yl]methyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(Cc2cn(C)c3ccc(C(=O)NO)cc23)CC1
InChIInChI=1S/C20H28N4O4/c1-3-4-11-28-20(26)24-9-7-23(8-10-24)14-16-13-22(2)18-6-5-15(12-17(16)18)19(25)21-27/h5-6,12-13,27H,3-4,7-11,14H2,1-2H3,(H,21,25)
InChIKeyFICYKPMFTBDFKS-UHFFFAOYSA-N
XLogP2.35
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 12641
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CID 175879467
3-[(2E,4E,6Z)-5-amino-2-methylocta-2,4,6-trienyl]-N-hydroxy-1-methylindole-5-carboxamide
CID 143544307
butyl 4-[[3-methoxycarbonyl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
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butyl 4-[(3,4-dimethoxybenzoyl)amino]piperidine-1-carboxylate
CID 108559158
butyl 4-(4-phenoxybutanoyl)piperazine-1-carboxylate
CID 108569114
butyl 4-(2-oxoethyl)piperazine-1-carboxylate
CID 142734941
5-fluoro-1-methyl-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 117175000
3-(azepan-1-ylmethyl)-1-methylindol-5-amine
CID 68608626
butyl 4-(3-chlorobenzoyl)piperazine-1-carboxylate
CID 108567983
ethyl 4-[(2-bromophenyl)methyl]piperazine-1-carboxylate
CID 782501
ethyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate
CID 107876825

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[5-(hydroxycarbamoyl)-1-methylindol-3-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of butyl 4-[[5-(hydroxycarbamoyl)-1-methylindol-3-yl]methyl]piperazine-1-carboxylate (CID 90768051) is butyl 4-[[5-(hydroxycarbamoyl)-1-methylindol-3-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-[[5-(hydroxycarbamoyl)-1-methylindol-3-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for butyl 4-[[5-(hydroxycarbamoyl)-1-methylindol-3-yl]methyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(Cc2cn(C)c3ccc(C(=O)NO)cc23)CC1.
What is the InChIKey of butyl 4-[[5-(hydroxycarbamoyl)-1-methylindol-3-yl]methyl]piperazine-1-carboxylate?
The InChIKey is FICYKPMFTBDFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4/c1-3-4-11-28-20(26)24-9-7-23(8-10-24)14-16-13-22(2)18-6-5-15(12-17(16)18)19(25)21-27/h5-6,12-13,27H,3-4,7-11,14H2,1-2H3,(H,21,25).
What are the key properties of butyl 4-[[5-(hydroxycarbamoyl)-1-methylindol-3-yl]methyl]piperazine-1-carboxylate?
butyl 4-[[5-(hydroxycarbamoyl)-1-methylindol-3-yl]methyl]piperazine-1-carboxylate has a molecular weight of 388.47 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[5-(hydroxycarbamoyl)-1-methylindol-3-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 90768051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).