tert-butyl 3-chloro-5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-phenylpropanoyl]amino]-1H-indole-2-carboxylate

C33H30Cl2N8O5 — CID 175282124

About tert-butyl 3-chloro-5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-phenylpropanoyl]amino]-1H-indole-2-carboxylate

tert-butyl 3-chloro-5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-phenylpropanoyl]amino]-1H-indole-2-carboxylate (PubChem CID 175282124) has the molecular formula C33H30Cl2N8O5 and a molecular weight of 689.56 g/mol. Its IUPAC name is tert-butyl 3-chloro-5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-phenylpropanoyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-chloro-5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-phenylpropanoyl]amino]-1H-indole-2-carboxylate
• PubChem CID: 175282124
• Molecular Formula: C33H30Cl2N8O5
• Molecular Weight: 689.56 g/mol
• Exact Mass: 688.17
• IUPAC Name: tert-butyl 3-chloro-5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-phenylpropanoyl]amino]-1H-indole-2-carboxylate
• SMILES: CC(C)(C)OC(=O)c1[nH]c2ccc(NC(=O)C(Cc3ccccc3)N3CCN(c4cc(Cl)ccc4-n4cnnn4)C(=O)C3=O)cc2c1Cl
• InChI: InChI=1S/C33H30Cl2N8O5/c1-33(2,3)48-32(47)28-27(35)22-17-21(10-11-23(22)38-28)37-29(44)26(15-19-7-5-4-6-8-19)42-14-13-41(30(45)31(42)46)25-16-20(34)9-12-24(25)43-18-36-39-40-43/h4-12,16-18,26,38H,13-15H2,1-3H3,(H,37,44)
• InChIKey: JDQAVTTUHHLMLO-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 155.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	689.56
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-chloro-5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-phenylpropanoyl]amino]-1H-indole-2-carboxylate?

The IUPAC name of tert-butyl 3-chloro-5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-phenylpropanoyl]amino]-1H-indole-2-carboxylate (CID 175282124) is tert-butyl 3-chloro-5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-phenylpropanoyl]amino]-1H-indole-2-carboxylate.

What is the SMILES notation for tert-butyl 3-chloro-5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-phenylpropanoyl]amino]-1H-indole-2-carboxylate?

The canonical SMILES for tert-butyl 3-chloro-5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-phenylpropanoyl]amino]-1H-indole-2-carboxylate is CC(C)(C)OC(=O)c1[nH]c2ccc(NC(=O)C(Cc3ccccc3)N3CCN(c4cc(Cl)ccc4-n4cnnn4)C(=O)C3=O)cc2c1Cl.

What is the InChIKey of tert-butyl 3-chloro-5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-phenylpropanoyl]amino]-1H-indole-2-carboxylate?

The InChIKey is JDQAVTTUHHLMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30Cl2N8O5/c1-33(2,3)48-32(47)28-27(35)22-17-21(10-11-23(22)38-28)37-29(44)26(15-19-7-5-4-6-8-19)42-14-13-41(30(45)31(42)46)25-16-20(34)9-12-24(25)43-18-36-39-40-43/h4-12,16-18,26,38H,13-15H2,1-3H3,(H,37,44).

What are the key properties of tert-butyl 3-chloro-5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-phenylpropanoyl]amino]-1H-indole-2-carboxylate?

tert-butyl 3-chloro-5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-phenylpropanoyl]amino]-1H-indole-2-carboxylate has a molecular weight of 689.56 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-chloro-5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-phenylpropanoyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 175282124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).