tert-butyl (2S)-2-[5-[8-(2-cyclopentyl-1H-imidazol-5-yl)-6H-benzo[c]chromen-3-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate

C38H40N4O3 — CID 157355520

About tert-butyl (2S)-2-[5-[8-(2-cyclopentyl-1H-imidazol-5-yl)-6H-benzo[c]chromen-3-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[8-(2-cyclopentyl-1H-imidazol-5-yl)-6H-benzo[c]chromen-3-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 157355520) has the molecular formula C38H40N4O3 and a molecular weight of 600.76 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[8-(2-cyclopentyl-1H-imidazol-5-yl)-6H-benzo[c]chromen-3-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[8-(2-cyclopentyl-1H-imidazol-5-yl)-6H-benzo[c]chromen-3-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 157355520
• Molecular Formula: C38H40N4O3
• Molecular Weight: 600.76 g/mol
• Exact Mass: 600.31
• IUPAC Name: tert-butyl (2S)-2-[5-[8-(2-cyclopentyl-1H-imidazol-5-yl)-6H-benzo[c]chromen-3-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc4c(c3)OCc3cc(-c5cnc(C6CCCC6)[nH]5)ccc3-4)cc2C1
• InChI: InChI=1S/C38H40N4O3/c1-38(2,3)45-37(43)42-16-6-9-34(42)32-19-27-17-24(12-15-31(27)40-32)25-10-14-30-29-13-11-26(18-28(29)22-44-35(30)20-25)33-21-39-36(41-33)23-7-4-5-8-23/h10-15,17-18,20-21,23,34H,4-9,16,19,22H2,1-3H3,(H,39,41)/t34-/m0/s1
• InChIKey: YDKHMNISHYXXNG-UMSFTDKQSA-N
• XLogP: 8.99
• TPSA: 79.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.76
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[8-(2-cyclopentyl-1H-imidazol-5-yl)-6H-benzo[c]chromen-3-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[5-[8-(2-cyclopentyl-1H-imidazol-5-yl)-6H-benzo[c]chromen-3-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate (CID 157355520) is tert-butyl (2S)-2-[5-[8-(2-cyclopentyl-1H-imidazol-5-yl)-6H-benzo[c]chromen-3-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[5-[8-(2-cyclopentyl-1H-imidazol-5-yl)-6H-benzo[c]chromen-3-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[5-[8-(2-cyclopentyl-1H-imidazol-5-yl)-6H-benzo[c]chromen-3-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc4c(c3)OCc3cc(-c5cnc(C6CCCC6)[nH]5)ccc3-4)cc2C1.

What is the InChIKey of tert-butyl (2S)-2-[5-[8-(2-cyclopentyl-1H-imidazol-5-yl)-6H-benzo[c]chromen-3-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is YDKHMNISHYXXNG-UMSFTDKQSA-N. The full InChI is InChI=1S/C38H40N4O3/c1-38(2,3)45-37(43)42-16-6-9-34(42)32-19-27-17-24(12-15-31(27)40-32)25-10-14-30-29-13-11-26(18-28(29)22-44-35(30)20-25)33-21-39-36(41-33)23-7-4-5-8-23/h10-15,17-18,20-21,23,34H,4-9,16,19,22H2,1-3H3,(H,39,41)/t34-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[5-[8-(2-cyclopentyl-1H-imidazol-5-yl)-6H-benzo[c]chromen-3-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[5-[8-(2-cyclopentyl-1H-imidazol-5-yl)-6H-benzo[c]chromen-3-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 600.76 g/mol, XLogP of 8.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-[8-(2-cyclopentyl-1H-imidazol-5-yl)-6H-benzo[c]chromen-3-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 157355520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).