N-tert-butyl-2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-2-fluoroanilino)-2-(1H-indol-3-yl)acetamide

C29H27ClFN7O2 — CID 3190110

About N-tert-butyl-2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-2-fluoroanilino)-2-(1H-indol-3-yl)acetamide

N-tert-butyl-2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-2-fluoroanilino)-2-(1H-indol-3-yl)acetamide (PubChem CID 3190110) has the molecular formula C29H27ClFN7O2 and a molecular weight of 560.03 g/mol. Its IUPAC name is N-tert-butyl-2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-2-fluoroanilino)-2-(1H-indol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-2-fluoroanilino)-2-(1H-indol-3-yl)acetamide
• PubChem CID: 3190110
• Molecular Formula: C29H27ClFN7O2
• Molecular Weight: 560.03 g/mol
• Exact Mass: 559.19
• IUPAC Name: N-tert-butyl-2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-2-fluoroanilino)-2-(1H-indol-3-yl)acetamide
• SMILES: CC(C)(C)NC(=O)C(c1c[nH]c2ccccc12)N(C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)c1ccccc1F
• InChI: InChI=1S/C29H27ClFN7O2/c1-29(2,3)33-28(40)26(21-16-32-23-10-6-4-8-20(21)23)38(24-11-7-5-9-22(24)31)25(39)17-37-35-27(34-36-37)18-12-14-19(30)15-13-18/h4-16,26,32H,17H2,1-3H3,(H,33,40)
• InChIKey: IENSBNLPMZRLMN-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 108.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.03
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-2-fluoroanilino)-2-(1H-indol-3-yl)acetamide?

The IUPAC name of N-tert-butyl-2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-2-fluoroanilino)-2-(1H-indol-3-yl)acetamide (CID 3190110) is N-tert-butyl-2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-2-fluoroanilino)-2-(1H-indol-3-yl)acetamide.

What is the SMILES notation for N-tert-butyl-2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-2-fluoroanilino)-2-(1H-indol-3-yl)acetamide?

The canonical SMILES for N-tert-butyl-2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-2-fluoroanilino)-2-(1H-indol-3-yl)acetamide is CC(C)(C)NC(=O)C(c1c[nH]c2ccccc12)N(C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)c1ccccc1F.

What is the InChIKey of N-tert-butyl-2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-2-fluoroanilino)-2-(1H-indol-3-yl)acetamide?

The InChIKey is IENSBNLPMZRLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN7O2/c1-29(2,3)33-28(40)26(21-16-32-23-10-6-4-8-20(21)23)38(24-11-7-5-9-22(24)31)25(39)17-37-35-27(34-36-37)18-12-14-19(30)15-13-18/h4-16,26,32H,17H2,1-3H3,(H,33,40).

What are the key properties of N-tert-butyl-2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-2-fluoroanilino)-2-(1H-indol-3-yl)acetamide?

N-tert-butyl-2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-2-fluoroanilino)-2-(1H-indol-3-yl)acetamide has a molecular weight of 560.03 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-2-fluoroanilino)-2-(1H-indol-3-yl)acetamide is sourced from PubChem (CID 3190110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).