tert-butyl N-[2-(2-methyl-1H-indol-3-yl)ethyl]-N-[[4-(propylaminocarbamoyl)phenyl]methyl]carbamate

C27H36N4O3 — CID 155557199

IUPACtert-butyl N-[2-(2-methyl-1H-indol-3-yl)ethyl]-N-[[4-(propylaminocarbamoyl)phenyl]methyl]carbamate
SMILESCCCNNC(=O)c1ccc(CN(CCc2c(C)[nH]c3ccccc23)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H36N4O3/c1-6-16-28-30-25(32)21-13-11-20(12-14-21)18-31(26(33)34-27(3,4)5)17-15-22-19(2)29-24-10-8-7-9-23(22)24/h7-14,28-29H,6,15-18H2,1-5H3,(H,30,32)
InChIKeyNFDKSFRHUFVEBS-UHFFFAOYSA-N
MW464.61 g/mol
LogP5.10
Rot. Bonds9

About tert-butyl N-[2-(2-methyl-1H-indol-3-yl)ethyl]-N-[[4-(propylaminocarbamoyl)phenyl]methyl]carbamate

tert-butyl N-[2-(2-methyl-1H-indol-3-yl)ethyl]-N-[[4-(propylaminocarbamoyl)phenyl]methyl]carbamate (PubChem CID 155557199) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is tert-butyl N-[2-(2-methyl-1H-indol-3-yl)ethyl]-N-[[4-(propylaminocarbamoyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-methyl-1H-indol-3-yl)ethyl]-N-[[4-(propylaminocarbamoyl)phenyl]methyl]carbamate
PubChem CID155557199
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC Nametert-butyl N-[2-(2-methyl-1H-indol-3-yl)ethyl]-N-[[4-(propylaminocarbamoyl)phenyl]methyl]carbamate
SMILESCCCNNC(=O)c1ccc(CN(CCc2c(C)[nH]c3ccccc23)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H36N4O3/c1-6-16-28-30-25(32)21-13-11-20(12-14-21)18-31(26(33)34-27(3,4)5)17-15-22-19(2)29-24-10-8-7-9-23(22)24/h7-14,28-29H,6,15-18H2,1-5H3,(H,30,32)
InChIKeyNFDKSFRHUFVEBS-UHFFFAOYSA-N
XLogP5.10
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-methyl-1H-indol-3-yl)ethyl]-N-[[4-(propylaminocarbamoyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2-methyl-1H-indol-3-yl)ethyl]-N-[[4-(propylaminocarbamoyl)phenyl]methyl]carbamate (CID 155557199) is tert-butyl N-[2-(2-methyl-1H-indol-3-yl)ethyl]-N-[[4-(propylaminocarbamoyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-methyl-1H-indol-3-yl)ethyl]-N-[[4-(propylaminocarbamoyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2-methyl-1H-indol-3-yl)ethyl]-N-[[4-(propylaminocarbamoyl)phenyl]methyl]carbamate is CCCNNC(=O)c1ccc(CN(CCc2c(C)[nH]c3ccccc23)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-(2-methyl-1H-indol-3-yl)ethyl]-N-[[4-(propylaminocarbamoyl)phenyl]methyl]carbamate?
The InChIKey is NFDKSFRHUFVEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-6-16-28-30-25(32)21-13-11-20(12-14-21)18-31(26(33)34-27(3,4)5)17-15-22-19(2)29-24-10-8-7-9-23(22)24/h7-14,28-29H,6,15-18H2,1-5H3,(H,30,32).
What are the key properties of tert-butyl N-[2-(2-methyl-1H-indol-3-yl)ethyl]-N-[[4-(propylaminocarbamoyl)phenyl]methyl]carbamate?
tert-butyl N-[2-(2-methyl-1H-indol-3-yl)ethyl]-N-[[4-(propylaminocarbamoyl)phenyl]methyl]carbamate has a molecular weight of 464.61 g/mol, XLogP of 5.10, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-methyl-1H-indol-3-yl)ethyl]-N-[[4-(propylaminocarbamoyl)phenyl]methyl]carbamate is sourced from PubChem (CID 155557199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).