4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-3-chloro-1H-indole

C34H31ClF6N4 — CID 148565014

About 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-3-chloro-1H-indole

4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-3-chloro-1H-indole (PubChem CID 148565014) has the molecular formula C34H31ClF6N4 and a molecular weight of 645.09 g/mol. Its IUPAC name is 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-3-chloro-1H-indole.

Molecular Properties

• Compound Name: 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-3-chloro-1H-indole
• PubChem CID: 148565014
• Molecular Formula: C34H31ClF6N4
• Molecular Weight: 645.09 g/mol
• Exact Mass: 644.21
• IUPAC Name: 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-3-chloro-1H-indole
• SMILES: CCc1cccc(CC)c1-n1nc2c(c1-c1cccc3[nH]cc(Cl)c13)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C
• InChI: InChI=1S/C34H31ClF6N4/c1-5-19-9-7-10-20(6-2)29(19)45-30(23-11-8-12-27-28(23)26(35)16-42-27)24-18-44(32(3,4)31(24)43-45)17-21-13-14-22(33(36,37)38)15-25(21)34(39,40)41/h7-16,42H,5-6,17-18H2,1-4H3
• InChIKey: MVSYZAVOKJGDCT-UHFFFAOYSA-N
• XLogP: 10.09
• TPSA: 36.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.09
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-3-chloro-1H-indole?

The IUPAC name of 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-3-chloro-1H-indole (CID 148565014) is 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-3-chloro-1H-indole.

What is the SMILES notation for 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-3-chloro-1H-indole?

The canonical SMILES for 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-3-chloro-1H-indole is CCc1cccc(CC)c1-n1nc2c(c1-c1cccc3[nH]cc(Cl)c13)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C.

What is the InChIKey of 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-3-chloro-1H-indole?

The InChIKey is MVSYZAVOKJGDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClF6N4/c1-5-19-9-7-10-20(6-2)29(19)45-30(23-11-8-12-27-28(23)26(35)16-42-27)24-18-44(32(3,4)31(24)43-45)17-21-13-14-22(33(36,37)38)15-25(21)34(39,40)41/h7-16,42H,5-6,17-18H2,1-4H3.

What are the key properties of 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-3-chloro-1H-indole?

4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-3-chloro-1H-indole has a molecular weight of 645.09 g/mol, XLogP of 10.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-3-chloro-1H-indole is sourced from PubChem (CID 148565014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).