tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate

C21H28N2O5 — CID 174538355

IUPACtert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)NC(CC=O)c1cn(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C21H28N2O5/c1-20(2,3)27-18(25)22-16(11-12-24)15-13-23(19(26)28-21(4,5)6)17-10-8-7-9-14(15)17/h7-10,12-13,16H,11H2,1-6H3,(H,22,25)
InChIKeyLGTCWXIQZHPJAX-UHFFFAOYSA-N
MW388.46 g/mol
LogP4.58
Rot. Bonds4

About tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate

tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate (PubChem CID 174538355) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate
PubChem CID174538355
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Nametert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)NC(CC=O)c1cn(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C21H28N2O5/c1-20(2,3)27-18(25)22-16(11-12-24)15-13-23(19(26)28-21(4,5)6)17-10-8-7-9-14(15)17/h7-10,12-13,16H,11H2,1-6H3,(H,22,25)
InChIKeyLGTCWXIQZHPJAX-UHFFFAOYSA-N
XLogP4.58
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate
CID 88559112
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]butanoic acid
CID 24720875
dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanedioate
CID 102052220
tert-butyl 3-formylindole-1-carboxylate
CID 2764519
tert-butyl 3-[5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxopentyl]indole-1-carboxylate
CID 21032469
tert-butyl 3-[(2S)-3-[[(1S)-1-formamido-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate
CID 11136202
tert-butyl 3-(1-hydroxypentyl)indole-1-carboxylate
CID 138971903
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]indole-1-carboxylate
CID 11326301
tert-butyl 3-(4-oxobutyl)indole-1-carboxylate
CID 172551966
tert-butyl 3-(2-formamidopropyl)indole-1-carboxylate
CID 166490368
tert-butyl 3-[3-(2-hydroxyethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate
CID 167524860

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate (CID 174538355) is tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate is CC(C)(C)OC(=O)NC(CC=O)c1cn(C(=O)OC(C)(C)C)c2ccccc12.
What is the InChIKey of tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate?
The InChIKey is LGTCWXIQZHPJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-20(2,3)27-18(25)22-16(11-12-24)15-13-23(19(26)28-21(4,5)6)17-10-8-7-9-14(15)17/h7-10,12-13,16H,11H2,1-6H3,(H,22,25).
What are the key properties of tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate?
tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate has a molecular weight of 388.46 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate is sourced from PubChem (CID 174538355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).