tert-butyl 4,7-dimethoxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate

C22H32N2O6 — CID 15540749

IUPACtert-butyl 4,7-dimethoxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate
SMILESCOc1ccc(OC)c2c1c(CCNC(=O)OC(C)(C)C)cn2C(=O)OC(C)(C)C
InChIInChI=1S/C22H32N2O6/c1-21(2,3)29-19(25)23-12-11-14-13-24(20(26)30-22(4,5)6)18-16(28-8)10-9-15(27-7)17(14)18/h9-10,13H,11-12H2,1-8H3,(H,23,25)
InChIKeyDMSZPNOBMGXPDG-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.51
Rot. Bonds5

About tert-butyl 4,7-dimethoxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate

tert-butyl 4,7-dimethoxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate (PubChem CID 15540749) has the molecular formula C22H32N2O6 and a molecular weight of 420.51 g/mol. Its IUPAC name is tert-butyl 4,7-dimethoxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,7-dimethoxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate
PubChem CID15540749
Molecular FormulaC22H32N2O6
Molecular Weight420.51 g/mol
Exact Mass420.23
IUPAC Nametert-butyl 4,7-dimethoxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate
SMILESCOc1ccc(OC)c2c1c(CCNC(=O)OC(C)(C)C)cn2C(=O)OC(C)(C)C
InChIInChI=1S/C22H32N2O6/c1-21(2,3)29-19(25)23-12-11-14-13-24(20(26)30-22(4,5)6)18-16(28-8)10-9-15(27-7)17(14)18/h9-10,13H,11-12H2,1-8H3,(H,23,25)
InChIKeyDMSZPNOBMGXPDG-UHFFFAOYSA-N
XLogP4.51
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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tert-butyl N-[2-[4,5-dimethoxy-2,3-bis(sulfanyl)phenyl]ethyl]carbamate
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tert-butyl N-[2-[2-(2-hydroxyethyl)phenyl]ethyl]carbamate
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tert-butyl N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
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tert-butyl N-[2-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethyl]carbamate
CID 23655114
tert-butyl N-[2-(4-amino-3-methoxyphenyl)ethyl]carbamate
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tert-butyl N-[2-(N-acetyl-3,4-dimethoxyanilino)ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,7-dimethoxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 4,7-dimethoxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate (CID 15540749) is tert-butyl 4,7-dimethoxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 4,7-dimethoxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 4,7-dimethoxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate is COc1ccc(OC)c2c1c(CCNC(=O)OC(C)(C)C)cn2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4,7-dimethoxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate?
The InChIKey is DMSZPNOBMGXPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O6/c1-21(2,3)29-19(25)23-12-11-14-13-24(20(26)30-22(4,5)6)18-16(28-8)10-9-15(27-7)17(14)18/h9-10,13H,11-12H2,1-8H3,(H,23,25).
What are the key properties of tert-butyl 4,7-dimethoxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate?
tert-butyl 4,7-dimethoxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate has a molecular weight of 420.51 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,7-dimethoxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate is sourced from PubChem (CID 15540749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).