6-chloro-7-fluoro-5-methoxy-2-[1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1-methyl-3-[1-(oxan-2-yl)pyrazol-4-yl]indole

C29H27ClF4N6O3 — CID 167136804

About 6-chloro-7-fluoro-5-methoxy-2-[1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1-methyl-3-[1-(oxan-2-yl)pyrazol-4-yl]indole

6-chloro-7-fluoro-5-methoxy-2-[1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1-methyl-3-[1-(oxan-2-yl)pyrazol-4-yl]indole (PubChem CID 167136804) has the molecular formula C29H27ClF4N6O3 and a molecular weight of 619.02 g/mol. Its IUPAC name is 6-chloro-7-fluoro-5-methoxy-2-[1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1-methyl-3-[1-(oxan-2-yl)pyrazol-4-yl]indole.

Molecular Properties

• Compound Name: 6-chloro-7-fluoro-5-methoxy-2-[1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1-methyl-3-[1-(oxan-2-yl)pyrazol-4-yl]indole
• PubChem CID: 167136804
• Molecular Formula: C29H27ClF4N6O3
• Molecular Weight: 619.02 g/mol
• Exact Mass: 618.18
• IUPAC Name: 6-chloro-7-fluoro-5-methoxy-2-[1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1-methyl-3-[1-(oxan-2-yl)pyrazol-4-yl]indole
• SMILES: COc1ccc(Cn2nc(-c3c(-c4cnn(C5CCCCO5)c4)c4cc(OC)c(Cl)c(F)c4n3C)nc2C(F)(F)F)cc1
• InChI: InChI=1S/C29H27ClF4N6O3/c1-38-25-19(12-20(42-3)23(30)24(25)31)22(17-13-35-39(15-17)21-6-4-5-11-43-21)26(38)27-36-28(29(32,33)34)40(37-27)14-16-7-9-18(41-2)10-8-16/h7-10,12-13,15,21H,4-6,11,14H2,1-3H3
• InChIKey: IZXODEGMLWXRIC-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 81.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.02
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-fluoro-5-methoxy-2-[1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1-methyl-3-[1-(oxan-2-yl)pyrazol-4-yl]indole?

The IUPAC name of 6-chloro-7-fluoro-5-methoxy-2-[1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1-methyl-3-[1-(oxan-2-yl)pyrazol-4-yl]indole (CID 167136804) is 6-chloro-7-fluoro-5-methoxy-2-[1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1-methyl-3-[1-(oxan-2-yl)pyrazol-4-yl]indole.

What is the SMILES notation for 6-chloro-7-fluoro-5-methoxy-2-[1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1-methyl-3-[1-(oxan-2-yl)pyrazol-4-yl]indole?

The canonical SMILES for 6-chloro-7-fluoro-5-methoxy-2-[1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1-methyl-3-[1-(oxan-2-yl)pyrazol-4-yl]indole is COc1ccc(Cn2nc(-c3c(-c4cnn(C5CCCCO5)c4)c4cc(OC)c(Cl)c(F)c4n3C)nc2C(F)(F)F)cc1.

What is the InChIKey of 6-chloro-7-fluoro-5-methoxy-2-[1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1-methyl-3-[1-(oxan-2-yl)pyrazol-4-yl]indole?

The InChIKey is IZXODEGMLWXRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF4N6O3/c1-38-25-19(12-20(42-3)23(30)24(25)31)22(17-13-35-39(15-17)21-6-4-5-11-43-21)26(38)27-36-28(29(32,33)34)40(37-27)14-16-7-9-18(41-2)10-8-16/h7-10,12-13,15,21H,4-6,11,14H2,1-3H3.

What are the key properties of 6-chloro-7-fluoro-5-methoxy-2-[1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1-methyl-3-[1-(oxan-2-yl)pyrazol-4-yl]indole?

6-chloro-7-fluoro-5-methoxy-2-[1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1-methyl-3-[1-(oxan-2-yl)pyrazol-4-yl]indole has a molecular weight of 619.02 g/mol, XLogP of 6.88, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-fluoro-5-methoxy-2-[1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-1-methyl-3-[1-(oxan-2-yl)pyrazol-4-yl]indole is sourced from PubChem (CID 167136804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).