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

C42H36F4N2O8 — CID 69487561

IUPAC2,6-bis[6-fluoro-1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]-3-methylheptanedioic acid
SMILESCOc1cc2c(C(CCC(C)C(C(=O)O)c3c(C)n(C(=O)c4ccc(F)cc4)c4cc(F)c(OC)cc34)C(=O)O)c(C)n(C(=O)c3ccc(F)cc3)c2cc1F
InChIInChI=1S/C42H36F4N2O8/c1-20(36(42(53)54)38-22(3)48(40(50)24-9-13-26(44)14-10-24)33-19-31(46)35(56-5)17-29(33)38)6-15-27(41(51)52)37-21(2)47(39(49)23-7-11-25(43)12-8-23)32-18-30(45)34(55-4)16-28(32)37/h7-14,16-20,27,36H,6,15H2,1-5H3,(H,51,52)(H,53,54)
InChIKeyGVJNALKEHXNKDR-UHFFFAOYSA-N
MW772.75 g/mol
LogP8.62
Rot. Bonds12

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

2,6-bis[6-fluoro-1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]-3-methylheptanedioic acid (PubChem CID 69487561) has the molecular formula C42H36F4N2O8 and a molecular weight of 772.75 g/mol. Its IUPAC name is 2,6-bis[6-fluoro-1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]-3-methylheptanedioic acid.

Molecular Properties

Compound Name2,6-bis[6-fluoro-1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]-3-methylheptanedioic acid
PubChem CID69487561
Molecular FormulaC42H36F4N2O8
Molecular Weight772.75 g/mol
Exact Mass772.24
IUPAC Name2,6-bis[6-fluoro-1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]-3-methylheptanedioic acid
SMILESCOc1cc2c(C(CCC(C)C(C(=O)O)c3c(C)n(C(=O)c4ccc(F)cc4)c4cc(F)c(OC)cc34)C(=O)O)c(C)n(C(=O)c3ccc(F)cc3)c2cc1F
InChIInChI=1S/C42H36F4N2O8/c1-20(36(42(53)54)38-22(3)48(40(50)24-9-13-26(44)14-10-24)33-19-31(46)35(56-5)17-29(33)38)6-15-27(41(51)52)37-21(2)47(39(49)23-7-11-25(43)12-8-23)32-18-30(45)34(55-4)16-28(32)37/h7-14,16-20,27,36H,6,15H2,1-5H3,(H,51,52)(H,53,54)
InChIKeyGVJNALKEHXNKDR-UHFFFAOYSA-N
XLogP8.62
TPSA137.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.75
LogP ≤ 58.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[6-fluoro-1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]-3-methylheptanedioic acid?
The IUPAC name of 2,6-bis[6-fluoro-1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]-3-methylheptanedioic acid (CID 69487561) is 2,6-bis[6-fluoro-1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]-3-methylheptanedioic acid.
What is the SMILES notation for 2,6-bis[6-fluoro-1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]-3-methylheptanedioic acid?
The canonical SMILES for 2,6-bis[6-fluoro-1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]-3-methylheptanedioic acid is COc1cc2c(C(CCC(C)C(C(=O)O)c3c(C)n(C(=O)c4ccc(F)cc4)c4cc(F)c(OC)cc34)C(=O)O)c(C)n(C(=O)c3ccc(F)cc3)c2cc1F.
What is the InChIKey of 2,6-bis[6-fluoro-1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]-3-methylheptanedioic acid?
The InChIKey is GVJNALKEHXNKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36F4N2O8/c1-20(36(42(53)54)38-22(3)48(40(50)24-9-13-26(44)14-10-24)33-19-31(46)35(56-5)17-29(33)38)6-15-27(41(51)52)37-21(2)47(39(49)23-7-11-25(43)12-8-23)32-18-30(45)34(55-4)16-28(32)37/h7-14,16-20,27,36H,6,15H2,1-5H3,(H,51,52)(H,53,54).
What are the key properties of 2,6-bis[6-fluoro-1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]-3-methylheptanedioic acid?
2,6-bis[6-fluoro-1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]-3-methylheptanedioic acid has a molecular weight of 772.75 g/mol, XLogP of 8.62, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[6-fluoro-1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]-3-methylheptanedioic acid is sourced from PubChem (CID 69487561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).