methyl (2R)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-(dimethylamino)-3-(1H-indol-3-yl)propanoate

C35H37ClN8O2 — CID 90820825

About methyl (2R)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-(dimethylamino)-3-(1H-indol-3-yl)propanoate

methyl (2R)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-(dimethylamino)-3-(1H-indol-3-yl)propanoate (PubChem CID 90820825) has the molecular formula C35H37ClN8O2 and a molecular weight of 637.19 g/mol. Its IUPAC name is methyl (2R)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-(dimethylamino)-3-(1H-indol-3-yl)propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-(dimethylamino)-3-(1H-indol-3-yl)propanoate
• PubChem CID: 90820825
• Molecular Formula: C35H37ClN8O2
• Molecular Weight: 637.19 g/mol
• Exact Mass: 636.27
• IUPAC Name: methyl (2R)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-(dimethylamino)-3-(1H-indol-3-yl)propanoate
• SMILES: CCCCc1nc(Cl)c([C@](Cc2c[nH]c3ccccc23)(C(=O)OC)N(C)C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C35H37ClN8O2/c1-5-6-15-30-38-32(36)31(35(43(2)3,34(45)46-4)20-25-21-37-29-14-10-9-12-27(25)29)44(30)22-23-16-18-24(19-17-23)26-11-7-8-13-28(26)33-39-41-42-40-33/h7-14,16-19,21,37H,5-6,15,20,22H2,1-4H3,(H,39,40,41,42)/t35-/m1/s1
• InChIKey: JWELIYNEDWQLPK-PGUFJCEWSA-N
• XLogP: 6.43
• TPSA: 117.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.19
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-(dimethylamino)-3-(1H-indol-3-yl)propanoate?

The IUPAC name of methyl (2R)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-(dimethylamino)-3-(1H-indol-3-yl)propanoate (CID 90820825) is methyl (2R)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-(dimethylamino)-3-(1H-indol-3-yl)propanoate.

What is the SMILES notation for methyl (2R)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-(dimethylamino)-3-(1H-indol-3-yl)propanoate?

The canonical SMILES for methyl (2R)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-(dimethylamino)-3-(1H-indol-3-yl)propanoate is CCCCc1nc(Cl)c([C@](Cc2c[nH]c3ccccc23)(C(=O)OC)N(C)C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of methyl (2R)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-(dimethylamino)-3-(1H-indol-3-yl)propanoate?

The InChIKey is JWELIYNEDWQLPK-PGUFJCEWSA-N. The full InChI is InChI=1S/C35H37ClN8O2/c1-5-6-15-30-38-32(36)31(35(43(2)3,34(45)46-4)20-25-21-37-29-14-10-9-12-27(25)29)44(30)22-23-16-18-24(19-17-23)26-11-7-8-13-28(26)33-39-41-42-40-33/h7-14,16-19,21,37H,5-6,15,20,22H2,1-4H3,(H,39,40,41,42)/t35-/m1/s1.

What are the key properties of methyl (2R)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-(dimethylamino)-3-(1H-indol-3-yl)propanoate?

methyl (2R)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-(dimethylamino)-3-(1H-indol-3-yl)propanoate has a molecular weight of 637.19 g/mol, XLogP of 6.43, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-(dimethylamino)-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 90820825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).