tert-butyl N-[3-(3-bromo-5-methoxyindol-1-yl)propyl]carbamate;tert-butyl N-[3-[5-methoxy-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate

C41H50BrF3N4O7 — CID 160751546

IUPACtert-butyl N-[3-(3-bromo-5-methoxyindol-1-yl)propyl]carbamate;tert-butyl N-[3-[5-methoxy-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate
SMILESCOc1ccc2c(c1)c(-c1ccc(OC(F)(F)F)cc1)cn2CCCNC(=O)OC(C)(C)C.COc1ccc2c(c1)c(Br)cn2CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C24H27F3N2O4.C17H23BrN2O3/c1-23(2,3)33-22(30)28-12-5-13-29-15-20(19-14-18(31-4)10-11-21(19)29)16-6-8-17(9-7-16)32-24(25,26)27;1-17(2,3)23-16(21)19-8-5-9-20-11-14(18)13-10-12(22-4)6-7-15(13)20/h6-11,14-15H,5,12-13H2,1-4H3,(H,28,30);6-7,10-11H,5,8-9H2,1-4H3,(H,19,21)
InChIKeyRWWSXHVFIWZZEL-UHFFFAOYSA-N
MW847.77 g/mol
LogP10.46
Rot. Bonds12

About tert-butyl N-[3-(3-bromo-5-methoxyindol-1-yl)propyl]carbamate;tert-butyl N-[3-[5-methoxy-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate

tert-butyl N-[3-(3-bromo-5-methoxyindol-1-yl)propyl]carbamate;tert-butyl N-[3-[5-methoxy-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate (PubChem CID 160751546) has the molecular formula C41H50BrF3N4O7 and a molecular weight of 847.77 g/mol. Its IUPAC name is tert-butyl N-[3-(3-bromo-5-methoxyindol-1-yl)propyl]carbamate;tert-butyl N-[3-[5-methoxy-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-bromo-5-methoxyindol-1-yl)propyl]carbamate;tert-butyl N-[3-[5-methoxy-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate
PubChem CID160751546
Molecular FormulaC41H50BrF3N4O7
Molecular Weight847.77 g/mol
Exact Mass846.28
IUPAC Nametert-butyl N-[3-(3-bromo-5-methoxyindol-1-yl)propyl]carbamate;tert-butyl N-[3-[5-methoxy-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate
SMILESCOc1ccc2c(c1)c(-c1ccc(OC(F)(F)F)cc1)cn2CCCNC(=O)OC(C)(C)C.COc1ccc2c(c1)c(Br)cn2CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C24H27F3N2O4.C17H23BrN2O3/c1-23(2,3)33-22(30)28-12-5-13-29-15-20(19-14-18(31-4)10-11-21(19)29)16-6-8-17(9-7-16)32-24(25,26)27;1-17(2,3)23-16(21)19-8-5-9-20-11-14(18)13-10-12(22-4)6-7-15(13)20/h6-11,14-15H,5,12-13H2,1-4H3,(H,28,30);6-7,10-11H,5,8-9H2,1-4H3,(H,19,21)
InChIKeyRWWSXHVFIWZZEL-UHFFFAOYSA-N
XLogP10.46
TPSA114.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.77
LogP ≤ 510.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[4-[3-(5-bromo-1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-5-methoxy-1H-indole
CID 72735021
5-[4-[3-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile
CID 54766093
3-[(3-bromo-4-fluorophenyl)-(5-methoxy-1H-indol-3-yl)methyl]-5-methoxy-1H-indole
CID 72196741
(NE)-N-[1-(4-bromophenyl)-2,2-bis(5-methoxy-1H-indol-3-yl)ethylidene]hydroxylamine
CID 132819966
2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[10-[[2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]acetyl]amino]decyl]acetamide
CID 101891145
5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[12-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]dodecyl]pentanamide
CID 101891146
2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[11-[[2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]acetyl]amino]undecyl]acetamide
CID 122178490
2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[12-[[2-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]acetyl]amino]dodecyl]acetamide
CID 122178491
5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[7-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]heptyl]pentanamide
CID 122178493
5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[8-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]octyl]pentanamide
CID 122178494
5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[9-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]nonyl]pentanamide
CID 122178495
5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-N-[10-[5-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]pentanoylamino]decyl]pentanamide
CID 122178496

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-bromo-5-methoxyindol-1-yl)propyl]carbamate;tert-butyl N-[3-[5-methoxy-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3-bromo-5-methoxyindol-1-yl)propyl]carbamate;tert-butyl N-[3-[5-methoxy-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate (CID 160751546) is tert-butyl N-[3-(3-bromo-5-methoxyindol-1-yl)propyl]carbamate;tert-butyl N-[3-[5-methoxy-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3-bromo-5-methoxyindol-1-yl)propyl]carbamate;tert-butyl N-[3-[5-methoxy-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3-bromo-5-methoxyindol-1-yl)propyl]carbamate;tert-butyl N-[3-[5-methoxy-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate is COc1ccc2c(c1)c(-c1ccc(OC(F)(F)F)cc1)cn2CCCNC(=O)OC(C)(C)C.COc1ccc2c(c1)c(Br)cn2CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(3-bromo-5-methoxyindol-1-yl)propyl]carbamate;tert-butyl N-[3-[5-methoxy-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate?
The InChIKey is RWWSXHVFIWZZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O4.C17H23BrN2O3/c1-23(2,3)33-22(30)28-12-5-13-29-15-20(19-14-18(31-4)10-11-21(19)29)16-6-8-17(9-7-16)32-24(25,26)27;1-17(2,3)23-16(21)19-8-5-9-20-11-14(18)13-10-12(22-4)6-7-15(13)20/h6-11,14-15H,5,12-13H2,1-4H3,(H,28,30);6-7,10-11H,5,8-9H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl N-[3-(3-bromo-5-methoxyindol-1-yl)propyl]carbamate;tert-butyl N-[3-[5-methoxy-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate?
tert-butyl N-[3-(3-bromo-5-methoxyindol-1-yl)propyl]carbamate;tert-butyl N-[3-[5-methoxy-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate has a molecular weight of 847.77 g/mol, XLogP of 10.46, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-bromo-5-methoxyindol-1-yl)propyl]carbamate;tert-butyl N-[3-[5-methoxy-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate is sourced from PubChem (CID 160751546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).