2,6-bis[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-3-methylheptanedioic acid

C40H32F4N2O8 — CID 69485504

IUPAC2,6-bis[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-3-methylheptanedioic acid
SMILESCc1c(C(CCC(C)C(C(=O)O)c2c(C)n(C(=O)c3cccc(F)c3)c3ccc(O)c(F)c23)C(=O)O)c2c(F)c(O)ccc2n1C(=O)c1cccc(F)c1
InChIInChI=1S/C40H32F4N2O8/c1-18(30(40(53)54)32-20(3)46(27-13-15-29(48)36(44)34(27)32)38(50)22-7-5-9-24(42)17-22)10-11-25(39(51)52)31-19(2)45(26-12-14-28(47)35(43)33(26)31)37(49)21-6-4-8-23(41)16-21/h4-9,12-18,25,30,47-48H,10-11H2,1-3H3,(H,51,52)(H,53,54)
InChIKeyDWVCZCXXPDCDNT-UHFFFAOYSA-N
MW744.69 g/mol
LogP8.01
Rot. Bonds10

About 2,6-bis[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-3-methylheptanedioic acid

2,6-bis[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-3-methylheptanedioic acid (PubChem CID 69485504) has the molecular formula C40H32F4N2O8 and a molecular weight of 744.69 g/mol. Its IUPAC name is 2,6-bis[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-3-methylheptanedioic acid.

Molecular Properties

Compound Name2,6-bis[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-3-methylheptanedioic acid
PubChem CID69485504
Molecular FormulaC40H32F4N2O8
Molecular Weight744.69 g/mol
Exact Mass744.21
IUPAC Name2,6-bis[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-3-methylheptanedioic acid
SMILESCc1c(C(CCC(C)C(C(=O)O)c2c(C)n(C(=O)c3cccc(F)c3)c3ccc(O)c(F)c23)C(=O)O)c2c(F)c(O)ccc2n1C(=O)c1cccc(F)c1
InChIInChI=1S/C40H32F4N2O8/c1-18(30(40(53)54)32-20(3)46(27-13-15-29(48)36(44)34(27)32)38(50)22-7-5-9-24(42)17-22)10-11-25(39(51)52)31-19(2)45(26-12-14-28(47)35(43)33(26)31)37(49)21-6-4-8-23(41)16-21/h4-9,12-18,25,30,47-48H,10-11H2,1-3H3,(H,51,52)(H,53,54)
InChIKeyDWVCZCXXPDCDNT-UHFFFAOYSA-N
XLogP8.01
TPSA159.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.69
LogP ≤ 58.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-3-methylheptanedioic acid?
The IUPAC name of 2,6-bis[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-3-methylheptanedioic acid (CID 69485504) is 2,6-bis[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-3-methylheptanedioic acid.
What is the SMILES notation for 2,6-bis[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-3-methylheptanedioic acid?
The canonical SMILES for 2,6-bis[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-3-methylheptanedioic acid is Cc1c(C(CCC(C)C(C(=O)O)c2c(C)n(C(=O)c3cccc(F)c3)c3ccc(O)c(F)c23)C(=O)O)c2c(F)c(O)ccc2n1C(=O)c1cccc(F)c1.
What is the InChIKey of 2,6-bis[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-3-methylheptanedioic acid?
The InChIKey is DWVCZCXXPDCDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32F4N2O8/c1-18(30(40(53)54)32-20(3)46(27-13-15-29(48)36(44)34(27)32)38(50)22-7-5-9-24(42)17-22)10-11-25(39(51)52)31-19(2)45(26-12-14-28(47)35(43)33(26)31)37(49)21-6-4-8-23(41)16-21/h4-9,12-18,25,30,47-48H,10-11H2,1-3H3,(H,51,52)(H,53,54).
What are the key properties of 2,6-bis[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-3-methylheptanedioic acid?
2,6-bis[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-3-methylheptanedioic acid has a molecular weight of 744.69 g/mol, XLogP of 8.01, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-3-methylheptanedioic acid is sourced from PubChem (CID 69485504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).