tert-butyl 3-[2-acetamido-3-hydroxy-2-(hydroxymethyl)propyl]-6-octylindole-1-carboxylate

C27H42N2O5 — CID 67247264

IUPACtert-butyl 3-[2-acetamido-3-hydroxy-2-(hydroxymethyl)propyl]-6-octylindole-1-carboxylate
SMILESCCCCCCCCc1ccc2c(CC(CO)(CO)NC(C)=O)cn(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C27H42N2O5/c1-6-7-8-9-10-11-12-21-13-14-23-22(16-27(18-30,19-31)28-20(2)32)17-29(24(23)15-21)25(33)34-26(3,4)5/h13-15,17,30-31H,6-12,16,18-19H2,1-5H3,(H,28,32)
InChIKeyIYWZTMHWMWDNHB-UHFFFAOYSA-N
MW474.64 g/mol
LogP4.73
Rot. Bonds12

About tert-butyl 3-[2-acetamido-3-hydroxy-2-(hydroxymethyl)propyl]-6-octylindole-1-carboxylate

tert-butyl 3-[2-acetamido-3-hydroxy-2-(hydroxymethyl)propyl]-6-octylindole-1-carboxylate (PubChem CID 67247264) has the molecular formula C27H42N2O5 and a molecular weight of 474.64 g/mol. Its IUPAC name is tert-butyl 3-[2-acetamido-3-hydroxy-2-(hydroxymethyl)propyl]-6-octylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-acetamido-3-hydroxy-2-(hydroxymethyl)propyl]-6-octylindole-1-carboxylate
PubChem CID67247264
Molecular FormulaC27H42N2O5
Molecular Weight474.64 g/mol
Exact Mass474.31
IUPAC Nametert-butyl 3-[2-acetamido-3-hydroxy-2-(hydroxymethyl)propyl]-6-octylindole-1-carboxylate
SMILESCCCCCCCCc1ccc2c(CC(CO)(CO)NC(C)=O)cn(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C27H42N2O5/c1-6-7-8-9-10-11-12-21-13-14-23-22(16-27(18-30,19-31)28-20(2)32)17-29(24(23)15-21)25(33)34-26(3,4)5/h13-15,17,30-31H,6-12,16,18-19H2,1-5H3,(H,28,32)
InChIKeyIYWZTMHWMWDNHB-UHFFFAOYSA-N
XLogP4.73
TPSA100.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.64
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-acetamido-5-(2-hydroxyethyl)indole-1-carboxylate
CID 167468165
N-[1-hydroxy-2-(hydroxymethyl)-3-(2-hydroxy-5-octyl-2,3-dihydro-1H-inden-1-yl)propan-2-yl]acetamide
CID 67247921
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(octadecanoylamino)propanoyl]amino]propanoic acid
CID 71490094
tert-butyl 6-bromo-3-(2-methoxy-2-oxoethyl)indole-1-carboxylate
CID 163231154
tert-butyl 2-decylphenothiazine-10-carboxylate
CID 167516419
N-tert-butyl-2-(4-heptylphenyl)acetamide
CID 161404255
dimethyl 2-methoxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]propanedioate
CID 10572537
N-[1,3-dihydroxy-2-[(2R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propan-2-yl]acetamide
CID 98052612
tert-butyl 3-(2-formamidoethyl)-6-methoxyindole-1-carboxylate
CID 53474034
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 6-chloro-3-(isocyanomethyl)indole-1-carboxylate
CID 123437889
tert-butyl 5-chloro-3-(hydroxymethyl)indole-1-carboxylate
CID 101043387

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-acetamido-3-hydroxy-2-(hydroxymethyl)propyl]-6-octylindole-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-acetamido-3-hydroxy-2-(hydroxymethyl)propyl]-6-octylindole-1-carboxylate (CID 67247264) is tert-butyl 3-[2-acetamido-3-hydroxy-2-(hydroxymethyl)propyl]-6-octylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-acetamido-3-hydroxy-2-(hydroxymethyl)propyl]-6-octylindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-acetamido-3-hydroxy-2-(hydroxymethyl)propyl]-6-octylindole-1-carboxylate is CCCCCCCCc1ccc2c(CC(CO)(CO)NC(C)=O)cn(C(=O)OC(C)(C)C)c2c1.
What is the InChIKey of tert-butyl 3-[2-acetamido-3-hydroxy-2-(hydroxymethyl)propyl]-6-octylindole-1-carboxylate?
The InChIKey is IYWZTMHWMWDNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O5/c1-6-7-8-9-10-11-12-21-13-14-23-22(16-27(18-30,19-31)28-20(2)32)17-29(24(23)15-21)25(33)34-26(3,4)5/h13-15,17,30-31H,6-12,16,18-19H2,1-5H3,(H,28,32).
What are the key properties of tert-butyl 3-[2-acetamido-3-hydroxy-2-(hydroxymethyl)propyl]-6-octylindole-1-carboxylate?
tert-butyl 3-[2-acetamido-3-hydroxy-2-(hydroxymethyl)propyl]-6-octylindole-1-carboxylate has a molecular weight of 474.64 g/mol, XLogP of 4.73, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-acetamido-3-hydroxy-2-(hydroxymethyl)propyl]-6-octylindole-1-carboxylate is sourced from PubChem (CID 67247264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).