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

C30H30ClFN6O5 — CID 167408361

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

1-[5-[6-chloro-7-fluoro-5-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-2-yl]-2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxyethanone (PubChem CID 167408361) has the molecular formula C30H30ClFN6O5 and a molecular weight of 609.06 g/mol. Its IUPAC name is 1-[5-[6-chloro-7-fluoro-5-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-2-yl]-2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxyethanone.

Molecular Properties

• Compound Name: 1-[5-[6-chloro-7-fluoro-5-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-2-yl]-2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxyethanone
• PubChem CID: 167408361
• Molecular Formula: C30H30ClFN6O5
• Molecular Weight: 609.06 g/mol
• Exact Mass: 608.20
• IUPAC Name: 1-[5-[6-chloro-7-fluoro-5-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-2-yl]-2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxyethanone
• SMILES: COCC(=O)c1nc(-c2[nH]c3c(F)c(Cl)c(OC)cc3c2-c2cnn(C3CCCCO3)c2)nn1Cc1ccc(OC)cc1
• InChI: InChI=1S/C30H30ClFN6O5/c1-40-16-21(39)30-35-29(36-38(30)14-17-7-9-19(41-2)10-8-17)28-24(18-13-33-37(15-18)23-6-4-5-11-43-23)20-12-22(42-3)25(31)26(32)27(20)34-28/h7-10,12-13,15,23,34H,4-6,11,14,16H2,1-3H3
• InChIKey: YUPQHMHWPOVARI-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 118.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.06
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[5-[6-chloro-7-fluoro-5-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-2-yl]-2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxyethanone (CID 167408361) is 1-[5-[6-chloro-7-fluoro-5-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-2-yl]-2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxyethanone.

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

The canonical SMILES for 1-[5-[6-chloro-7-fluoro-5-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-2-yl]-2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxyethanone is COCC(=O)c1nc(-c2[nH]c3c(F)c(Cl)c(OC)cc3c2-c2cnn(C3CCCCO3)c2)nn1Cc1ccc(OC)cc1.

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

The InChIKey is YUPQHMHWPOVARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN6O5/c1-40-16-21(39)30-35-29(36-38(30)14-17-7-9-19(41-2)10-8-17)28-24(18-13-33-37(15-18)23-6-4-5-11-43-23)20-12-22(42-3)25(31)26(32)27(20)34-28/h7-10,12-13,15,23,34H,4-6,11,14,16H2,1-3H3.

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

1-[5-[6-chloro-7-fluoro-5-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-2-yl]-2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxyethanone has a molecular weight of 609.06 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[6-chloro-7-fluoro-5-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-2-yl]-2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxyethanone is sourced from PubChem (CID 167408361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).