4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1,3-thiazol-4-yl)butan-2-yl]indol-3-yl]-2-hydroxybenzoic acid

C30H26F2N2O5S — CID 168755222

IUPAC4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1,3-thiazol-4-yl)butan-2-yl]indol-3-yl]-2-hydroxybenzoic acid
SMILESCOc1cc(-n2c(C(C)(C)CCc3cscn3)c(-c3ccc(C(=O)O)c(O)c3)c3c(O)cc(F)cc32)ccc1F
InChIInChI=1S/C30H26F2N2O5S/c1-30(2,9-8-18-14-40-15-33-18)28-26(16-4-6-20(29(37)38)23(35)10-16)27-22(11-17(31)12-24(27)36)34(28)19-5-7-21(32)25(13-19)39-3/h4-7,10-15,35-36H,8-9H2,1-3H3,(H,37,38)
InChIKeyAJOMOTNVCGJROM-UHFFFAOYSA-N
MW564.61 g/mol
LogP7.06
Rot. Bonds8

About 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1,3-thiazol-4-yl)butan-2-yl]indol-3-yl]-2-hydroxybenzoic acid

4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1,3-thiazol-4-yl)butan-2-yl]indol-3-yl]-2-hydroxybenzoic acid (PubChem CID 168755222) has the molecular formula C30H26F2N2O5S and a molecular weight of 564.61 g/mol. Its IUPAC name is 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1,3-thiazol-4-yl)butan-2-yl]indol-3-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1,3-thiazol-4-yl)butan-2-yl]indol-3-yl]-2-hydroxybenzoic acid
PubChem CID168755222
Molecular FormulaC30H26F2N2O5S
Molecular Weight564.61 g/mol
Exact Mass564.15
IUPAC Name4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1,3-thiazol-4-yl)butan-2-yl]indol-3-yl]-2-hydroxybenzoic acid
SMILESCOc1cc(-n2c(C(C)(C)CCc3cscn3)c(-c3ccc(C(=O)O)c(O)c3)c3c(O)cc(F)cc32)ccc1F
InChIInChI=1S/C30H26F2N2O5S/c1-30(2,9-8-18-14-40-15-33-18)28-26(16-4-6-20(29(37)38)23(35)10-16)27-22(11-17(31)12-24(27)36)34(28)19-5-7-21(32)25(13-19)39-3/h4-7,10-15,35-36H,8-9H2,1-3H3,(H,37,38)
InChIKeyAJOMOTNVCGJROM-UHFFFAOYSA-N
XLogP7.06
TPSA104.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.61
LogP ≤ 57.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1,3-thiazol-4-yl)butan-2-yl]indol-3-yl]-2-hydroxybenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1,3-thiazol-4-yl)butan-2-yl]indol-3-yl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1,3-thiazol-4-yl)butan-2-yl]indol-3-yl]-2-hydroxybenzoic acid (CID 168755222) is 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1,3-thiazol-4-yl)butan-2-yl]indol-3-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1,3-thiazol-4-yl)butan-2-yl]indol-3-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1,3-thiazol-4-yl)butan-2-yl]indol-3-yl]-2-hydroxybenzoic acid is COc1cc(-n2c(C(C)(C)CCc3cscn3)c(-c3ccc(C(=O)O)c(O)c3)c3c(O)cc(F)cc32)ccc1F.
What is the InChIKey of 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1,3-thiazol-4-yl)butan-2-yl]indol-3-yl]-2-hydroxybenzoic acid?
The InChIKey is AJOMOTNVCGJROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N2O5S/c1-30(2,9-8-18-14-40-15-33-18)28-26(16-4-6-20(29(37)38)23(35)10-16)27-22(11-17(31)12-24(27)36)34(28)19-5-7-21(32)25(13-19)39-3/h4-7,10-15,35-36H,8-9H2,1-3H3,(H,37,38).
What are the key properties of 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1,3-thiazol-4-yl)butan-2-yl]indol-3-yl]-2-hydroxybenzoic acid?
4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1,3-thiazol-4-yl)butan-2-yl]indol-3-yl]-2-hydroxybenzoic acid has a molecular weight of 564.61 g/mol, XLogP of 7.06, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1,3-thiazol-4-yl)butan-2-yl]indol-3-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 168755222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).