tert-butyl N-[[4-benzyl-1-(3-methoxypropyl)indol-3-yl]methyl]-N-cyclopropylcarbamate

C28H36N2O3 — CID 59494459

IUPACtert-butyl N-[[4-benzyl-1-(3-methoxypropyl)indol-3-yl]methyl]-N-cyclopropylcarbamate
SMILESCOCCCn1cc(CN(C(=O)OC(C)(C)C)C2CC2)c2c(Cc3ccccc3)cccc21
InChIInChI=1S/C28H36N2O3/c1-28(2,3)33-27(31)30(24-14-15-24)20-23-19-29(16-9-17-32-4)25-13-8-12-22(26(23)25)18-21-10-6-5-7-11-21/h5-8,10-13,19,24H,9,14-18,20H2,1-4H3
InChIKeyRPOCYTOCYRBRGD-UHFFFAOYSA-N
MW448.61 g/mol
LogP6.17
Rot. Bonds9

About tert-butyl N-[[4-benzyl-1-(3-methoxypropyl)indol-3-yl]methyl]-N-cyclopropylcarbamate

tert-butyl N-[[4-benzyl-1-(3-methoxypropyl)indol-3-yl]methyl]-N-cyclopropylcarbamate (PubChem CID 59494459) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is tert-butyl N-[[4-benzyl-1-(3-methoxypropyl)indol-3-yl]methyl]-N-cyclopropylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-benzyl-1-(3-methoxypropyl)indol-3-yl]methyl]-N-cyclopropylcarbamate
PubChem CID59494459
Molecular FormulaC28H36N2O3
Molecular Weight448.61 g/mol
Exact Mass448.27
IUPAC Nametert-butyl N-[[4-benzyl-1-(3-methoxypropyl)indol-3-yl]methyl]-N-cyclopropylcarbamate
SMILESCOCCCn1cc(CN(C(=O)OC(C)(C)C)C2CC2)c2c(Cc3ccccc3)cccc21
InChIInChI=1S/C28H36N2O3/c1-28(2,3)33-27(31)30(24-14-15-24)20-23-19-29(16-9-17-32-4)25-13-8-12-22(26(23)25)18-21-10-6-5-7-11-21/h5-8,10-13,19,24H,9,14-18,20H2,1-4H3
InChIKeyRPOCYTOCYRBRGD-UHFFFAOYSA-N
XLogP6.17
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-benzyl-1-(3-methoxypropyl)indol-3-yl]methyl]-N-cyclopropylcarbamate?
The IUPAC name of tert-butyl N-[[4-benzyl-1-(3-methoxypropyl)indol-3-yl]methyl]-N-cyclopropylcarbamate (CID 59494459) is tert-butyl N-[[4-benzyl-1-(3-methoxypropyl)indol-3-yl]methyl]-N-cyclopropylcarbamate.
What is the SMILES notation for tert-butyl N-[[4-benzyl-1-(3-methoxypropyl)indol-3-yl]methyl]-N-cyclopropylcarbamate?
The canonical SMILES for tert-butyl N-[[4-benzyl-1-(3-methoxypropyl)indol-3-yl]methyl]-N-cyclopropylcarbamate is COCCCn1cc(CN(C(=O)OC(C)(C)C)C2CC2)c2c(Cc3ccccc3)cccc21.
What is the InChIKey of tert-butyl N-[[4-benzyl-1-(3-methoxypropyl)indol-3-yl]methyl]-N-cyclopropylcarbamate?
The InChIKey is RPOCYTOCYRBRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O3/c1-28(2,3)33-27(31)30(24-14-15-24)20-23-19-29(16-9-17-32-4)25-13-8-12-22(26(23)25)18-21-10-6-5-7-11-21/h5-8,10-13,19,24H,9,14-18,20H2,1-4H3.
What are the key properties of tert-butyl N-[[4-benzyl-1-(3-methoxypropyl)indol-3-yl]methyl]-N-cyclopropylcarbamate?
tert-butyl N-[[4-benzyl-1-(3-methoxypropyl)indol-3-yl]methyl]-N-cyclopropylcarbamate has a molecular weight of 448.61 g/mol, XLogP of 6.17, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-benzyl-1-(3-methoxypropyl)indol-3-yl]methyl]-N-cyclopropylcarbamate is sourced from PubChem (CID 59494459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).