tert-butyl 4-[2-[[5-bromo-2-[(4-chlorophenyl)carbamoyl]-3H-indene-1-carbonyl]amino]ethyl]piperazine-1-carboxylate

C28H32BrClN4O4 — CID 146921174

About tert-butyl 4-[2-[[5-bromo-2-[(4-chlorophenyl)carbamoyl]-3H-indene-1-carbonyl]amino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[5-bromo-2-[(4-chlorophenyl)carbamoyl]-3H-indene-1-carbonyl]amino]ethyl]piperazine-1-carboxylate (PubChem CID 146921174) has the molecular formula C28H32BrClN4O4 and a molecular weight of 603.95 g/mol. Its IUPAC name is tert-butyl 4-[2-[[5-bromo-2-[(4-chlorophenyl)carbamoyl]-3H-indene-1-carbonyl]amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[[5-bromo-2-[(4-chlorophenyl)carbamoyl]-3H-indene-1-carbonyl]amino]ethyl]piperazine-1-carboxylate
• PubChem CID: 146921174
• Molecular Formula: C28H32BrClN4O4
• Molecular Weight: 603.95 g/mol
• Exact Mass: 602.13
• IUPAC Name: tert-butyl 4-[2-[[5-bromo-2-[(4-chlorophenyl)carbamoyl]-3H-indene-1-carbonyl]amino]ethyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(CCNC(=O)C2=C(C(=O)Nc3ccc(Cl)cc3)Cc3cc(Br)ccc32)CC1
• InChI: InChI=1S/C28H32BrClN4O4/c1-28(2,3)38-27(37)34-14-12-33(13-15-34)11-10-31-26(36)24-22-9-4-19(29)16-18(22)17-23(24)25(35)32-21-7-5-20(30)6-8-21/h4-9,16H,10-15,17H2,1-3H3,(H,31,36)(H,32,35)
• InChIKey: ADFGSRSXQWUGIP-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.95
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[5-bromo-2-[(4-chlorophenyl)carbamoyl]-3H-indene-1-carbonyl]amino]ethyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[[5-bromo-2-[(4-chlorophenyl)carbamoyl]-3H-indene-1-carbonyl]amino]ethyl]piperazine-1-carboxylate (CID 146921174) is tert-butyl 4-[2-[[5-bromo-2-[(4-chlorophenyl)carbamoyl]-3H-indene-1-carbonyl]amino]ethyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[[5-bromo-2-[(4-chlorophenyl)carbamoyl]-3H-indene-1-carbonyl]amino]ethyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[[5-bromo-2-[(4-chlorophenyl)carbamoyl]-3H-indene-1-carbonyl]amino]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCNC(=O)C2=C(C(=O)Nc3ccc(Cl)cc3)Cc3cc(Br)ccc32)CC1.

What is the InChIKey of tert-butyl 4-[2-[[5-bromo-2-[(4-chlorophenyl)carbamoyl]-3H-indene-1-carbonyl]amino]ethyl]piperazine-1-carboxylate?

The InChIKey is ADFGSRSXQWUGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BrClN4O4/c1-28(2,3)38-27(37)34-14-12-33(13-15-34)11-10-31-26(36)24-22-9-4-19(29)16-18(22)17-23(24)25(35)32-21-7-5-20(30)6-8-21/h4-9,16H,10-15,17H2,1-3H3,(H,31,36)(H,32,35).

What are the key properties of tert-butyl 4-[2-[[5-bromo-2-[(4-chlorophenyl)carbamoyl]-3H-indene-1-carbonyl]amino]ethyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[[5-bromo-2-[(4-chlorophenyl)carbamoyl]-3H-indene-1-carbonyl]amino]ethyl]piperazine-1-carboxylate has a molecular weight of 603.95 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[[5-bromo-2-[(4-chlorophenyl)carbamoyl]-3H-indene-1-carbonyl]amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 146921174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).