tert-butyl 1-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-6-chloro-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;tert-butyl nitrite;ethane

C46H63ClN6O5 — CID 166155187

About tert-butyl 1-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-6-chloro-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;tert-butyl nitrite;ethane

tert-butyl 1-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-6-chloro-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;tert-butyl nitrite;ethane (PubChem CID 166155187) has the molecular formula C46H63ClN6O5 and a molecular weight of 815.50 g/mol. Its IUPAC name is tert-butyl 1-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-6-chloro-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;tert-butyl nitrite;ethane.

Molecular Properties

• Compound Name: tert-butyl 1-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-6-chloro-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;tert-butyl nitrite;ethane
• PubChem CID: 166155187
• Molecular Formula: C46H63ClN6O5
• Molecular Weight: 815.50 g/mol
• Exact Mass: 814.45
• IUPAC Name: tert-butyl 1-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-6-chloro-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;tert-butyl nitrite;ethane
• SMILES: CC.CC(C)(C)ON=O.Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cccc4ccccc34)c(C(=O)OC(C)(C)C)n(CCN3CC4CNCC4C3)c12
• InChI: InChI=1S/C40H48ClN5O3.C4H9NO2.C2H6/c1-25-35(26(2)44(6)43-25)36-33(41)17-16-32-31(14-10-20-48-34-15-9-12-27-11-7-8-13-30(27)34)38(39(47)49-40(3,4)5)46(37(32)36)19-18-45-23-28-21-42-22-29(28)24-45;1-4(2,3)7-5-6;1-2/h7-9,11-13,15-17,28-29,42H,10,14,18-24H2,1-6H3;1-3H3;1-2H3
• InChIKey: DJXKYMYHTHYWGW-UHFFFAOYSA-N
• XLogP: 10.09
• TPSA: 112.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.50
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-6-chloro-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;tert-butyl nitrite;ethane?

The IUPAC name of tert-butyl 1-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-6-chloro-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;tert-butyl nitrite;ethane (CID 166155187) is tert-butyl 1-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-6-chloro-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;tert-butyl nitrite;ethane.

What is the SMILES notation for tert-butyl 1-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-6-chloro-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;tert-butyl nitrite;ethane?

The canonical SMILES for tert-butyl 1-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-6-chloro-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;tert-butyl nitrite;ethane is CC.CC(C)(C)ON=O.Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cccc4ccccc34)c(C(=O)OC(C)(C)C)n(CCN3CC4CNCC4C3)c12.

What is the InChIKey of tert-butyl 1-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-6-chloro-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;tert-butyl nitrite;ethane?

The InChIKey is DJXKYMYHTHYWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48ClN5O3.C4H9NO2.C2H6/c1-25-35(26(2)44(6)43-25)36-33(41)17-16-32-31(14-10-20-48-34-15-9-12-27-11-7-8-13-30(27)34)38(39(47)49-40(3,4)5)46(37(32)36)19-18-45-23-28-21-42-22-29(28)24-45;1-4(2,3)7-5-6;1-2/h7-9,11-13,15-17,28-29,42H,10,14,18-24H2,1-6H3;1-3H3;1-2H3.

What are the key properties of tert-butyl 1-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-6-chloro-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;tert-butyl nitrite;ethane?

tert-butyl 1-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-6-chloro-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;tert-butyl nitrite;ethane has a molecular weight of 815.50 g/mol, XLogP of 10.09, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-6-chloro-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;tert-butyl nitrite;ethane is sourced from PubChem (CID 166155187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).