tert-butyl N-[4-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butyl]carbamate

C22H31BrN4O4 — CID 52950924

IUPACtert-butyl N-[4-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCNCCCNC(=O)C(=O)c1c[nH]c2cc(Br)ccc12
InChIInChI=1S/C22H31BrN4O4/c1-22(2,3)31-21(30)26-11-5-4-9-24-10-6-12-25-20(29)19(28)17-14-27-18-13-15(23)7-8-16(17)18/h7-8,13-14,24,27H,4-6,9-12H2,1-3H3,(H,25,29)(H,26,30)
InChIKeyDNJZISBORQGPTD-UHFFFAOYSA-N
MW495.42 g/mol
LogP3.51
Rot. Bonds11

About tert-butyl N-[4-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butyl]carbamate

tert-butyl N-[4-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butyl]carbamate (PubChem CID 52950924) has the molecular formula C22H31BrN4O4 and a molecular weight of 495.42 g/mol. Its IUPAC name is tert-butyl N-[4-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butyl]carbamate
PubChem CID52950924
Molecular FormulaC22H31BrN4O4
Molecular Weight495.42 g/mol
Exact Mass494.15
IUPAC Nametert-butyl N-[4-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCNCCCNC(=O)C(=O)c1c[nH]c2cc(Br)ccc12
InChIInChI=1S/C22H31BrN4O4/c1-22(2,3)31-21(30)26-11-5-4-9-24-10-6-12-25-20(29)19(28)17-14-27-18-13-15(23)7-8-16(17)18/h7-8,13-14,24,27H,4-6,9-12H2,1-3H3,(H,25,29)(H,26,30)
InChIKeyDNJZISBORQGPTD-UHFFFAOYSA-N
XLogP3.51
TPSA112.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.42
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butyl]carbamate (CID 52950924) is tert-butyl N-[4-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butyl]carbamate is CC(C)(C)OC(=O)NCCCCNCCCNC(=O)C(=O)c1c[nH]c2cc(Br)ccc12.
What is the InChIKey of tert-butyl N-[4-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butyl]carbamate?
The InChIKey is DNJZISBORQGPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31BrN4O4/c1-22(2,3)31-21(30)26-11-5-4-9-24-10-6-12-25-20(29)19(28)17-14-27-18-13-15(23)7-8-16(17)18/h7-8,13-14,24,27H,4-6,9-12H2,1-3H3,(H,25,29)(H,26,30).
What are the key properties of tert-butyl N-[4-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butyl]carbamate?
tert-butyl N-[4-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butyl]carbamate has a molecular weight of 495.42 g/mol, XLogP of 3.51, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butyl]carbamate is sourced from PubChem (CID 52950924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).