tert-butyl 3-[2-[ethyl-[5-methyl-2-(triazol-2-yl)benzoyl]amino]ethyl]-6-methoxyindole-1-carboxylate

C28H33N5O4 — CID 141484635

About tert-butyl 3-[2-[ethyl-[5-methyl-2-(triazol-2-yl)benzoyl]amino]ethyl]-6-methoxyindole-1-carboxylate

tert-butyl 3-[2-[ethyl-[5-methyl-2-(triazol-2-yl)benzoyl]amino]ethyl]-6-methoxyindole-1-carboxylate (PubChem CID 141484635) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is tert-butyl 3-[2-[ethyl-[5-methyl-2-(triazol-2-yl)benzoyl]amino]ethyl]-6-methoxyindole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[ethyl-[5-methyl-2-(triazol-2-yl)benzoyl]amino]ethyl]-6-methoxyindole-1-carboxylate
• PubChem CID: 141484635
• Molecular Formula: C28H33N5O4
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.25
• IUPAC Name: tert-butyl 3-[2-[ethyl-[5-methyl-2-(triazol-2-yl)benzoyl]amino]ethyl]-6-methoxyindole-1-carboxylate
• SMILES: CCN(CCc1cn(C(=O)OC(C)(C)C)c2cc(OC)ccc12)C(=O)c1cc(C)ccc1-n1nccn1
• InChI: InChI=1S/C28H33N5O4/c1-7-31(26(34)23-16-19(2)8-11-24(23)33-29-13-14-30-33)15-12-20-18-32(27(35)37-28(3,4)5)25-17-21(36-6)9-10-22(20)25/h8-11,13-14,16-18H,7,12,15H2,1-6H3
• InChIKey: MTTJFHQTSMECFE-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 91.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[ethyl-[5-methyl-2-(triazol-2-yl)benzoyl]amino]ethyl]-6-methoxyindole-1-carboxylate?

The IUPAC name of tert-butyl 3-[2-[ethyl-[5-methyl-2-(triazol-2-yl)benzoyl]amino]ethyl]-6-methoxyindole-1-carboxylate (CID 141484635) is tert-butyl 3-[2-[ethyl-[5-methyl-2-(triazol-2-yl)benzoyl]amino]ethyl]-6-methoxyindole-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-[ethyl-[5-methyl-2-(triazol-2-yl)benzoyl]amino]ethyl]-6-methoxyindole-1-carboxylate?

The canonical SMILES for tert-butyl 3-[2-[ethyl-[5-methyl-2-(triazol-2-yl)benzoyl]amino]ethyl]-6-methoxyindole-1-carboxylate is CCN(CCc1cn(C(=O)OC(C)(C)C)c2cc(OC)ccc12)C(=O)c1cc(C)ccc1-n1nccn1.

What is the InChIKey of tert-butyl 3-[2-[ethyl-[5-methyl-2-(triazol-2-yl)benzoyl]amino]ethyl]-6-methoxyindole-1-carboxylate?

The InChIKey is MTTJFHQTSMECFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-7-31(26(34)23-16-19(2)8-11-24(23)33-29-13-14-30-33)15-12-20-18-32(27(35)37-28(3,4)5)25-17-21(36-6)9-10-22(20)25/h8-11,13-14,16-18H,7,12,15H2,1-6H3.

What are the key properties of tert-butyl 3-[2-[ethyl-[5-methyl-2-(triazol-2-yl)benzoyl]amino]ethyl]-6-methoxyindole-1-carboxylate?

tert-butyl 3-[2-[ethyl-[5-methyl-2-(triazol-2-yl)benzoyl]amino]ethyl]-6-methoxyindole-1-carboxylate has a molecular weight of 503.60 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[ethyl-[5-methyl-2-(triazol-2-yl)benzoyl]amino]ethyl]-6-methoxyindole-1-carboxylate is sourced from PubChem (CID 141484635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).