tert-butyl N-[5-[[5-chloro-3-(2-chlorophenyl)-1-[[4-(dimethylcarbamoyl)-2-methoxyphenyl]methyl]-2-oxoindol-3-yl]amino]pentyl]carbamate

C35H42Cl2N4O5 — CID 19076435

About tert-butyl N-[5-[[5-chloro-3-(2-chlorophenyl)-1-[[4-(dimethylcarbamoyl)-2-methoxyphenyl]methyl]-2-oxoindol-3-yl]amino]pentyl]carbamate

tert-butyl N-[5-[[5-chloro-3-(2-chlorophenyl)-1-[[4-(dimethylcarbamoyl)-2-methoxyphenyl]methyl]-2-oxoindol-3-yl]amino]pentyl]carbamate (PubChem CID 19076435) has the molecular formula C35H42Cl2N4O5 and a molecular weight of 669.65 g/mol. Its IUPAC name is tert-butyl N-[5-[[5-chloro-3-(2-chlorophenyl)-1-[[4-(dimethylcarbamoyl)-2-methoxyphenyl]methyl]-2-oxoindol-3-yl]amino]pentyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[[5-chloro-3-(2-chlorophenyl)-1-[[4-(dimethylcarbamoyl)-2-methoxyphenyl]methyl]-2-oxoindol-3-yl]amino]pentyl]carbamate
• PubChem CID: 19076435
• Molecular Formula: C35H42Cl2N4O5
• Molecular Weight: 669.65 g/mol
• Exact Mass: 668.25
• IUPAC Name: tert-butyl N-[5-[[5-chloro-3-(2-chlorophenyl)-1-[[4-(dimethylcarbamoyl)-2-methoxyphenyl]methyl]-2-oxoindol-3-yl]amino]pentyl]carbamate
• SMILES: COc1cc(C(=O)N(C)C)ccc1CN1C(=O)C(NCCCCCNC(=O)OC(C)(C)C)(c2ccccc2Cl)c2cc(Cl)ccc21
• InChI: InChI=1S/C35H42Cl2N4O5/c1-34(2,3)46-33(44)38-18-10-7-11-19-39-35(26-12-8-9-13-28(26)37)27-21-25(36)16-17-29(27)41(32(35)43)22-24-15-14-23(20-30(24)45-6)31(42)40(4)5/h8-9,12-17,20-21,39H,7,10-11,18-19,22H2,1-6H3,(H,38,44)
• InChIKey: MQEBHRROLVKLHU-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.65
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[5-chloro-3-(2-chlorophenyl)-1-[[4-(dimethylcarbamoyl)-2-methoxyphenyl]methyl]-2-oxoindol-3-yl]amino]pentyl]carbamate?

The IUPAC name of tert-butyl N-[5-[[5-chloro-3-(2-chlorophenyl)-1-[[4-(dimethylcarbamoyl)-2-methoxyphenyl]methyl]-2-oxoindol-3-yl]amino]pentyl]carbamate (CID 19076435) is tert-butyl N-[5-[[5-chloro-3-(2-chlorophenyl)-1-[[4-(dimethylcarbamoyl)-2-methoxyphenyl]methyl]-2-oxoindol-3-yl]amino]pentyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[[5-chloro-3-(2-chlorophenyl)-1-[[4-(dimethylcarbamoyl)-2-methoxyphenyl]methyl]-2-oxoindol-3-yl]amino]pentyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[[5-chloro-3-(2-chlorophenyl)-1-[[4-(dimethylcarbamoyl)-2-methoxyphenyl]methyl]-2-oxoindol-3-yl]amino]pentyl]carbamate is COc1cc(C(=O)N(C)C)ccc1CN1C(=O)C(NCCCCCNC(=O)OC(C)(C)C)(c2ccccc2Cl)c2cc(Cl)ccc21.

What is the InChIKey of tert-butyl N-[5-[[5-chloro-3-(2-chlorophenyl)-1-[[4-(dimethylcarbamoyl)-2-methoxyphenyl]methyl]-2-oxoindol-3-yl]amino]pentyl]carbamate?

The InChIKey is MQEBHRROLVKLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42Cl2N4O5/c1-34(2,3)46-33(44)38-18-10-7-11-19-39-35(26-12-8-9-13-28(26)37)27-21-25(36)16-17-29(27)41(32(35)43)22-24-15-14-23(20-30(24)45-6)31(42)40(4)5/h8-9,12-17,20-21,39H,7,10-11,18-19,22H2,1-6H3,(H,38,44).

What are the key properties of tert-butyl N-[5-[[5-chloro-3-(2-chlorophenyl)-1-[[4-(dimethylcarbamoyl)-2-methoxyphenyl]methyl]-2-oxoindol-3-yl]amino]pentyl]carbamate?

tert-butyl N-[5-[[5-chloro-3-(2-chlorophenyl)-1-[[4-(dimethylcarbamoyl)-2-methoxyphenyl]methyl]-2-oxoindol-3-yl]amino]pentyl]carbamate has a molecular weight of 669.65 g/mol, XLogP of 6.78, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[[5-chloro-3-(2-chlorophenyl)-1-[[4-(dimethylcarbamoyl)-2-methoxyphenyl]methyl]-2-oxoindol-3-yl]amino]pentyl]carbamate is sourced from PubChem (CID 19076435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).