tert-butyl N-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-N-(2-methylpropyl)carbamate

C28H33N3O5 — CID 67044081

IUPACtert-butyl N-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-N-(2-methylpropyl)carbamate
SMILESCC(C)CN(C(=O)OC(C)(C)C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2[nH]1
InChIInChI=1S/C28H33N3O5/c1-17(2)15-31(26(33)36-27(3,4)5)24-13-18-12-20(7-8-21(18)30-24)29-25(32)28(10-11-28)19-6-9-22-23(14-19)35-16-34-22/h6-9,12-14,17,30H,10-11,15-16H2,1-5H3,(H,29,32)
InChIKeyDPFWDHKPFCEOLN-UHFFFAOYSA-N
MW491.59 g/mol
LogP5.96
Rot. Bonds6

About tert-butyl N-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-N-(2-methylpropyl)carbamate

tert-butyl N-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-N-(2-methylpropyl)carbamate (PubChem CID 67044081) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is tert-butyl N-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-N-(2-methylpropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-N-(2-methylpropyl)carbamate
PubChem CID67044081
Molecular FormulaC28H33N3O5
Molecular Weight491.59 g/mol
Exact Mass491.24
IUPAC Nametert-butyl N-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-N-(2-methylpropyl)carbamate
SMILESCC(C)CN(C(=O)OC(C)(C)C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2[nH]1
InChIInChI=1S/C28H33N3O5/c1-17(2)15-31(26(33)36-27(3,4)5)24-13-18-12-20(7-8-21(18)30-24)29-25(32)28(10-11-28)19-6-9-22-23(14-19)35-16-34-22/h6-9,12-14,17,30H,10-11,15-16H2,1-5H3,(H,29,32)
InChIKeyDPFWDHKPFCEOLN-UHFFFAOYSA-N
XLogP5.96
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-N-(2-methylpropyl)carbamate?
The IUPAC name of tert-butyl N-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-N-(2-methylpropyl)carbamate (CID 67044081) is tert-butyl N-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-N-(2-methylpropyl)carbamate.
What is the SMILES notation for tert-butyl N-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-N-(2-methylpropyl)carbamate?
The canonical SMILES for tert-butyl N-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-N-(2-methylpropyl)carbamate is CC(C)CN(C(=O)OC(C)(C)C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2[nH]1.
What is the InChIKey of tert-butyl N-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-N-(2-methylpropyl)carbamate?
The InChIKey is DPFWDHKPFCEOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5/c1-17(2)15-31(26(33)36-27(3,4)5)24-13-18-12-20(7-8-21(18)30-24)29-25(32)28(10-11-28)19-6-9-22-23(14-19)35-16-34-22/h6-9,12-14,17,30H,10-11,15-16H2,1-5H3,(H,29,32).
What are the key properties of tert-butyl N-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-N-(2-methylpropyl)carbamate?
tert-butyl N-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-N-(2-methylpropyl)carbamate has a molecular weight of 491.59 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-N-(2-methylpropyl)carbamate is sourced from PubChem (CID 67044081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).