4-[6-fluoro-1-(4-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)-4-hydroxy-2-[2-methyl-4-(1,3,4-thiadiazol-2-yl)butan-2-yl]indol-3-yl]-2-methoxybenzoic acid

C30H29F2N3O5S — CID 156878530

About 4-[6-fluoro-1-(4-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)-4-hydroxy-2-[2-methyl-4-(1,3,4-thiadiazol-2-yl)butan-2-yl]indol-3-yl]-2-methoxybenzoic acid

4-[6-fluoro-1-(4-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)-4-hydroxy-2-[2-methyl-4-(1,3,4-thiadiazol-2-yl)butan-2-yl]indol-3-yl]-2-methoxybenzoic acid (PubChem CID 156878530) has the molecular formula C30H29F2N3O5S and a molecular weight of 581.64 g/mol. Its IUPAC name is 4-[6-fluoro-1-(4-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)-4-hydroxy-2-[2-methyl-4-(1,3,4-thiadiazol-2-yl)butan-2-yl]indol-3-yl]-2-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[6-fluoro-1-(4-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)-4-hydroxy-2-[2-methyl-4-(1,3,4-thiadiazol-2-yl)butan-2-yl]indol-3-yl]-2-methoxybenzoic acid
• PubChem CID: 156878530
• Molecular Formula: C30H29F2N3O5S
• Molecular Weight: 581.64 g/mol
• Exact Mass: 581.18
• IUPAC Name: 4-[6-fluoro-1-(4-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)-4-hydroxy-2-[2-methyl-4-(1,3,4-thiadiazol-2-yl)butan-2-yl]indol-3-yl]-2-methoxybenzoic acid
• SMILES: COc1cc(-c2c(C(C)(C)CCc3nncs3)n(C3=CC=C(F)C(OC)C3)c3cc(F)cc(O)c23)ccc1C(=O)O
• InChI: InChI=1S/C30H29F2N3O5S/c1-30(2,10-9-25-34-33-15-41-25)28-26(16-5-7-19(29(37)38)23(11-16)39-3)27-21(12-17(31)13-22(27)36)35(28)18-6-8-20(32)24(14-18)40-4/h5-8,11-13,15,24,36H,9-10,14H2,1-4H3,(H,37,38)
• InChIKey: FDBBQLRTSGXSGF-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 106.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.64
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[6-fluoro-1-(4-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)-4-hydroxy-2-[2-methyl-4-(1,3,4-thiadiazol-2-yl)butan-2-yl]indol-3-yl]-2-methoxybenzoic acid?

The IUPAC name of 4-[6-fluoro-1-(4-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)-4-hydroxy-2-[2-methyl-4-(1,3,4-thiadiazol-2-yl)butan-2-yl]indol-3-yl]-2-methoxybenzoic acid (CID 156878530) is 4-[6-fluoro-1-(4-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)-4-hydroxy-2-[2-methyl-4-(1,3,4-thiadiazol-2-yl)butan-2-yl]indol-3-yl]-2-methoxybenzoic acid.

What is the SMILES notation for 4-[6-fluoro-1-(4-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)-4-hydroxy-2-[2-methyl-4-(1,3,4-thiadiazol-2-yl)butan-2-yl]indol-3-yl]-2-methoxybenzoic acid?

The canonical SMILES for 4-[6-fluoro-1-(4-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)-4-hydroxy-2-[2-methyl-4-(1,3,4-thiadiazol-2-yl)butan-2-yl]indol-3-yl]-2-methoxybenzoic acid is COc1cc(-c2c(C(C)(C)CCc3nncs3)n(C3=CC=C(F)C(OC)C3)c3cc(F)cc(O)c23)ccc1C(=O)O.

What is the InChIKey of 4-[6-fluoro-1-(4-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)-4-hydroxy-2-[2-methyl-4-(1,3,4-thiadiazol-2-yl)butan-2-yl]indol-3-yl]-2-methoxybenzoic acid?

The InChIKey is FDBBQLRTSGXSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N3O5S/c1-30(2,10-9-25-34-33-15-41-25)28-26(16-5-7-19(29(37)38)23(11-16)39-3)27-21(12-17(31)13-22(27)36)35(28)18-6-8-20(32)24(14-18)40-4/h5-8,11-13,15,24,36H,9-10,14H2,1-4H3,(H,37,38).

What are the key properties of 4-[6-fluoro-1-(4-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)-4-hydroxy-2-[2-methyl-4-(1,3,4-thiadiazol-2-yl)butan-2-yl]indol-3-yl]-2-methoxybenzoic acid?

4-[6-fluoro-1-(4-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)-4-hydroxy-2-[2-methyl-4-(1,3,4-thiadiazol-2-yl)butan-2-yl]indol-3-yl]-2-methoxybenzoic acid has a molecular weight of 581.64 g/mol, XLogP of 6.73, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-fluoro-1-(4-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)-4-hydroxy-2-[2-methyl-4-(1,3,4-thiadiazol-2-yl)butan-2-yl]indol-3-yl]-2-methoxybenzoic acid is sourced from PubChem (CID 156878530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).