tert-butyl N-[2-[[5-[(E)-1-(3-bromo-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate

C37H43BrN4O5 — CID 162711704

IUPACtert-butyl N-[2-[[5-[(E)-1-(3-bromo-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate
SMILESCC/C(=C(/c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)nc1)c1[nH]c2ccccc2c1Br)c1cccc(OC)c1
InChIInChI=1S/C37H43BrN4O5/c1-8-28(25-13-11-14-27(23-25)45-7)33(35-34(38)29-15-9-10-16-30(29)40-35)26-18-19-31(39-24-26)46-22-21-42(36(44)47-37(2,3)4)20-12-17-32(43)41(5)6/h9-19,23-24,40H,8,20-22H2,1-7H3/b17-12+,33-28+
InChIKeyBMSICOVMKWJMLV-CFBYAHPDSA-N
MW703.68 g/mol
LogP7.96
Rot. Bonds12

About tert-butyl N-[2-[[5-[(E)-1-(3-bromo-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate

tert-butyl N-[2-[[5-[(E)-1-(3-bromo-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate (PubChem CID 162711704) has the molecular formula C37H43BrN4O5 and a molecular weight of 703.68 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[(E)-1-(3-bromo-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-[(E)-1-(3-bromo-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate
PubChem CID162711704
Molecular FormulaC37H43BrN4O5
Molecular Weight703.68 g/mol
Exact Mass702.24
IUPAC Nametert-butyl N-[2-[[5-[(E)-1-(3-bromo-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate
SMILESCC/C(=C(/c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)nc1)c1[nH]c2ccccc2c1Br)c1cccc(OC)c1
InChIInChI=1S/C37H43BrN4O5/c1-8-28(25-13-11-14-27(23-25)45-7)33(35-34(38)29-15-9-10-16-30(29)40-35)26-18-19-31(39-24-26)46-22-21-42(36(44)47-37(2,3)4)20-12-17-32(43)41(5)6/h9-19,23-24,40H,8,20-22H2,1-7H3/b17-12+,33-28+
InChIKeyBMSICOVMKWJMLV-CFBYAHPDSA-N
XLogP7.96
TPSA96.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.68
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[5-[(E)-1-(3-bromo-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]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-[2-[[5-[(E)-1-(3-bromo-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[5-[(E)-1-(3-bromo-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate (CID 162711704) is tert-butyl N-[2-[[5-[(E)-1-(3-bromo-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-[(E)-1-(3-bromo-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[5-[(E)-1-(3-bromo-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate is CC/C(=C(/c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)nc1)c1[nH]c2ccccc2c1Br)c1cccc(OC)c1.
What is the InChIKey of tert-butyl N-[2-[[5-[(E)-1-(3-bromo-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate?
The InChIKey is BMSICOVMKWJMLV-CFBYAHPDSA-N. The full InChI is InChI=1S/C37H43BrN4O5/c1-8-28(25-13-11-14-27(23-25)45-7)33(35-34(38)29-15-9-10-16-30(29)40-35)26-18-19-31(39-24-26)46-22-21-42(36(44)47-37(2,3)4)20-12-17-32(43)41(5)6/h9-19,23-24,40H,8,20-22H2,1-7H3/b17-12+,33-28+.
What are the key properties of tert-butyl N-[2-[[5-[(E)-1-(3-bromo-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate?
tert-butyl N-[2-[[5-[(E)-1-(3-bromo-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate has a molecular weight of 703.68 g/mol, XLogP of 7.96, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-[(E)-1-(3-bromo-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate is sourced from PubChem (CID 162711704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).