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

C27H30FN5O3 — CID 141484641

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

tert-butyl 3-[2-[ethyl-[5-methyl-2-(triazol-2-yl)benzoyl]amino]ethyl]-5-fluoroindole-1-carboxylate (PubChem CID 141484641) has the molecular formula C27H30FN5O3 and a molecular weight of 491.57 g/mol. Its IUPAC name is tert-butyl 3-[2-[ethyl-[5-methyl-2-(triazol-2-yl)benzoyl]amino]ethyl]-5-fluoroindole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[ethyl-[5-methyl-2-(triazol-2-yl)benzoyl]amino]ethyl]-5-fluoroindole-1-carboxylate
• PubChem CID: 141484641
• Molecular Formula: C27H30FN5O3
• Molecular Weight: 491.57 g/mol
• Exact Mass: 491.23
• IUPAC Name: tert-butyl 3-[2-[ethyl-[5-methyl-2-(triazol-2-yl)benzoyl]amino]ethyl]-5-fluoroindole-1-carboxylate
• SMILES: CCN(CCc1cn(C(=O)OC(C)(C)C)c2ccc(F)cc12)C(=O)c1cc(C)ccc1-n1nccn1
• InChI: InChI=1S/C27H30FN5O3/c1-6-31(25(34)22-15-18(2)7-9-24(22)33-29-12-13-30-33)14-11-19-17-32(26(35)36-27(3,4)5)23-10-8-20(28)16-21(19)23/h7-10,12-13,15-17H,6,11,14H2,1-5H3
• InChIKey: ZGMHHJCMRZJNPA-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 82.25 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.57
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[2-[ethyl-[5-methyl-2-(triazol-2-yl)benzoyl]amino]ethyl]-5-fluoroindole-1-carboxylate (CID 141484641) is tert-butyl 3-[2-[ethyl-[5-methyl-2-(triazol-2-yl)benzoyl]amino]ethyl]-5-fluoroindole-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[2-[ethyl-[5-methyl-2-(triazol-2-yl)benzoyl]amino]ethyl]-5-fluoroindole-1-carboxylate is CCN(CCc1cn(C(=O)OC(C)(C)C)c2ccc(F)cc12)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]-5-fluoroindole-1-carboxylate?

The InChIKey is ZGMHHJCMRZJNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O3/c1-6-31(25(34)22-15-18(2)7-9-24(22)33-29-12-13-30-33)14-11-19-17-32(26(35)36-27(3,4)5)23-10-8-20(28)16-21(19)23/h7-10,12-13,15-17H,6,11,14H2,1-5H3.

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

tert-butyl 3-[2-[ethyl-[5-methyl-2-(triazol-2-yl)benzoyl]amino]ethyl]-5-fluoroindole-1-carboxylate has a molecular weight of 491.57 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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]-5-fluoroindole-1-carboxylate is sourced from PubChem (CID 141484641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).