tert-butyl N-[2-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate

C38H44ClN3O5 — CID 154956784

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

tert-butyl N-[2-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate (PubChem CID 154956784) has the molecular formula C38H44ClN3O5 and a molecular weight of 658.24 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate
• PubChem CID: 154956784
• Molecular Formula: C38H44ClN3O5
• Molecular Weight: 658.24 g/mol
• Exact Mass: 657.30
• IUPAC Name: tert-butyl N-[2-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate
• SMILES: CC/C(=C(/c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)cc1)c1[nH]c2ccccc2c1Cl)c1cccc(OC)c1
• InChI: InChI=1S/C38H44ClN3O5/c1-8-30(27-13-11-14-29(25-27)45-7)34(36-35(39)31-15-9-10-16-32(31)40-36)26-18-20-28(21-19-26)46-24-23-42(37(44)47-38(2,3)4)22-12-17-33(43)41(5)6/h9-21,25,40H,8,22-24H2,1-7H3/b17-12+,34-30+
• InChIKey: WPVMBKMZDSRWGV-HYCMKCBBSA-N
• XLogP: 8.46
• TPSA: 84.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.24
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate?

The IUPAC name of tert-butyl N-[2-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate (CID 154956784) is tert-butyl N-[2-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]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)cc1)c1[nH]c2ccccc2c1Cl)c1cccc(OC)c1.

What is the InChIKey of tert-butyl N-[2-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate?

The InChIKey is WPVMBKMZDSRWGV-HYCMKCBBSA-N. The full InChI is InChI=1S/C38H44ClN3O5/c1-8-30(27-13-11-14-29(25-27)45-7)34(36-35(39)31-15-9-10-16-32(31)40-36)26-18-20-28(21-19-26)46-24-23-42(37(44)47-38(2,3)4)22-12-17-33(43)41(5)6/h9-21,25,40H,8,22-24H2,1-7H3/b17-12+,34-30+.

What are the key properties of tert-butyl N-[2-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate?

tert-butyl N-[2-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate has a molecular weight of 658.24 g/mol, XLogP of 8.46, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]phenoxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate is sourced from PubChem (CID 154956784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).