4-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;3-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-5-fluorobenzoic acid;4-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-3-fluorobenzoic acid

C84H64F8N6O9 — CID 159500654

IUPAC4-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;3-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-5-fluorobenzoic acid;4-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1cc(F)cc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4c(cc23)CN=C4)c1.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4c(cc23)CN=C4)c(F)c1.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4c(cc23)CN=C4)cc1
InChIInChI=1S/2C28H21F3N2O3.C28H22F2N2O3/c29-22-4-2-19(12-24(22)31)33-25-11-18-14-32-13-17(18)9-21(25)26(27(33)15-5-7-36-8-6-15)20-3-1-16(28(34)35)10-23(20)30;29-20-8-16(7-17(9-20)28(34)35)26-22-10-18-13-32-14-19(18)11-25(22)33(21-1-2-23(30)24(31)12-21)27(26)15-3-5-36-6-4-15;29-23-6-5-21(13-24(23)30)32-25-12-20-15-31-14-19(20)11-22(25)26(27(32)17-7-9-35-10-8-17)16-1-3-18(4-2-16)28(33)34/h1-4,9-12,14-15H,5-8,13H2,(H,34,35);1-2,7-12,14-15H,3-6,13H2,(H,34,35);1-6,11-13,15,17H,7-10,14H2,(H,33,34)
InChIKeyLZIRGMIEOZNMHR-UHFFFAOYSA-N
MW1453.45 g/mol
LogP18.58
Rot. Bonds12

About 4-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;3-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-5-fluorobenzoic acid;4-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-3-fluorobenzoic acid

4-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;3-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-5-fluorobenzoic acid;4-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-3-fluorobenzoic acid (PubChem CID 159500654) has the molecular formula C84H64F8N6O9 and a molecular weight of 1453.45 g/mol. Its IUPAC name is 4-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;3-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-5-fluorobenzoic acid;4-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;3-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-5-fluorobenzoic acid;4-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-3-fluorobenzoic acid
PubChem CID159500654
Molecular FormulaC84H64F8N6O9
Molecular Weight1453.45 g/mol
Exact Mass1452.46
IUPAC Name4-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;3-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-5-fluorobenzoic acid;4-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1cc(F)cc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4c(cc23)CN=C4)c1.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4c(cc23)CN=C4)c(F)c1.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4c(cc23)CN=C4)cc1
InChIInChI=1S/2C28H21F3N2O3.C28H22F2N2O3/c29-22-4-2-19(12-24(22)31)33-25-11-18-14-32-13-17(18)9-21(25)26(27(33)15-5-7-36-8-6-15)20-3-1-16(28(34)35)10-23(20)30;29-20-8-16(7-17(9-20)28(34)35)26-22-10-18-13-32-14-19(18)11-25(22)33(21-1-2-23(30)24(31)12-21)27(26)15-3-5-36-6-4-15;29-23-6-5-21(13-24(23)30)32-25-12-20-15-31-14-19(20)11-22(25)26(27(32)17-7-9-35-10-8-17)16-1-3-18(4-2-16)28(33)34/h1-4,9-12,14-15H,5-8,13H2,(H,34,35);1-2,7-12,14-15H,3-6,13H2,(H,34,35);1-6,11-13,15,17H,7-10,14H2,(H,33,34)
InChIKeyLZIRGMIEOZNMHR-UHFFFAOYSA-N
XLogP18.58
TPSA191.46 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001453.45
LogP ≤ 518.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 4-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;3-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-5-fluorobenzoic acid;4-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-3-fluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;3-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-5-fluorobenzoic acid;4-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;3-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-5-fluorobenzoic acid;4-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-3-fluorobenzoic acid (CID 159500654) is 4-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;3-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-5-fluorobenzoic acid;4-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;3-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-5-fluorobenzoic acid;4-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;3-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-5-fluorobenzoic acid;4-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-3-fluorobenzoic acid is O=C(O)c1cc(F)cc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4c(cc23)CN=C4)c1.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4c(cc23)CN=C4)c(F)c1.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4c(cc23)CN=C4)cc1.
What is the InChIKey of 4-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;3-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-5-fluorobenzoic acid;4-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-3-fluorobenzoic acid?
The InChIKey is LZIRGMIEOZNMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H21F3N2O3.C28H22F2N2O3/c29-22-4-2-19(12-24(22)31)33-25-11-18-14-32-13-17(18)9-21(25)26(27(33)15-5-7-36-8-6-15)20-3-1-16(28(34)35)10-23(20)30;29-20-8-16(7-17(9-20)28(34)35)26-22-10-18-13-32-14-19(18)11-25(22)33(21-1-2-23(30)24(31)12-21)27(26)15-3-5-36-6-4-15;29-23-6-5-21(13-24(23)30)32-25-12-20-15-31-14-19(20)11-22(25)26(27(32)17-7-9-35-10-8-17)16-1-3-18(4-2-16)28(33)34/h1-4,9-12,14-15H,5-8,13H2,(H,34,35);1-2,7-12,14-15H,3-6,13H2,(H,34,35);1-6,11-13,15,17H,7-10,14H2,(H,33,34).
What are the key properties of 4-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;3-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-5-fluorobenzoic acid;4-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-3-fluorobenzoic acid?
4-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;3-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-5-fluorobenzoic acid;4-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-3-fluorobenzoic acid has a molecular weight of 1453.45 g/mol, XLogP of 18.58, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;3-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-5-fluorobenzoic acid;4-[1-(3,4-difluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 159500654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).