tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate

C27H30N2O4 — CID 11719273

IUPACtert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)c2ccccc21
InChIInChI=1S/C27H30N2O4/c1-26(2,3)32-24(30)28-16-18(20-11-7-9-13-22(20)28)15-19-17-29(25(31)33-27(4,5)6)23-14-10-8-12-21(19)23/h7-14,16-17H,15H2,1-6H3
InChIKeyJTMVOJSKGPEWPL-UHFFFAOYSA-N
MW446.55 g/mol
LogP6.75
Rot. Bonds2

About tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate

tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate (PubChem CID 11719273) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
PubChem CID11719273
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Nametert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)c2ccccc21
InChIInChI=1S/C27H30N2O4/c1-26(2,3)32-24(30)28-16-18(20-11-7-9-13-22(20)28)15-19-17-29(25(31)33-27(4,5)6)23-14-10-8-12-21(19)23/h7-14,16-17H,15H2,1-6H3
InChIKeyJTMVOJSKGPEWPL-UHFFFAOYSA-N
XLogP6.75
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]indole-1-carboxylate
CID 171397275
tert-butyl 3-(3-hydroxybutyl)indole-1-carboxylate
CID 135013234
(2R)-2-(methylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 175887125
dimethyl 2-methoxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]propanedioate
CID 10572537
tert-butyl 3-(4-oxobutyl)indole-1-carboxylate
CID 172551966
tert-butyl 3-[(2S)-3-amino-2-methyl-3-oxopropyl]indole-1-carboxylate
CID 134493069
tert-butyl 3-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]indole-1-carboxylate
CID 155637501
tert-butyl 3-(2-amino-3-methoxy-3-oxopropyl)indole-1-carboxylate
CID 11267120
tert-butyl formate;tert-butyl 3-(2-methylpropyl)indole-1-carboxylate
CID 142373045
tert-butyl 3-(2-ethoxycarbonylprop-2-enyl)indole-1-carboxylate
CID 138968343
tert-butyl 3-acetylindole-1-carboxylate
CID 14593498

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate (CID 11719273) is tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)c2ccccc21.
What is the InChIKey of tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate?
The InChIKey is JTMVOJSKGPEWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-26(2,3)32-24(30)28-16-18(20-11-7-9-13-22(20)28)15-19-17-29(25(31)33-27(4,5)6)23-14-10-8-12-21(19)23/h7-14,16-17H,15H2,1-6H3.
What are the key properties of tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate?
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate has a molecular weight of 446.55 g/mol, XLogP of 6.75, 2 rotatable bonds, 0 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)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 11719273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).