4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;1-(4-fluorophenyl)-3-(5-methylsulfonyl-2-pyridinyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzenesulfonamide

C83H73F3N8O9S2 — CID 161177194

IUPAC4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;1-(4-fluorophenyl)-3-(5-methylsulfonyl-2-pyridinyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzenesulfonamide
SMILESCC1=NCc2cc3c(-c4ccc(C(=O)O)cc4)c(C4CCOCC4)n(-c4ccc(F)cc4)c3cc21.CS(=O)(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)nc1.NS(=O)(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc1
InChIInChI=1S/C29H25FN2O3.2C27H24FN3O3S/c1-17-24-15-26-25(14-21(24)16-31-17)27(18-2-4-20(5-3-18)29(33)34)28(19-10-12-35-13-11-19)32(26)23-8-6-22(30)7-9-23;28-21-3-5-22(6-4-21)31-25-14-20-16-30-15-19(20)13-24(25)26(27(31)18-9-11-34-12-10-18)17-1-7-23(8-2-17)35(29,32)33;1-35(32,33)22-6-7-24(30-16-22)26-23-12-18-14-29-15-19(18)13-25(23)31(21-4-2-20(28)3-5-21)27(26)17-8-10-34-11-9-17/h2-9,14-15,19H,10-13,16H2,1H3,(H,33,34);1-8,13-14,16,18H,9-12,15H2,(H2,29,32,33);2-7,12-13,15-17H,8-11,14H2,1H3
InChIKeyURYWBMOILSQFGB-UHFFFAOYSA-N
MW1447.67 g/mol
LogP16.32
Rot. Bonds12

About 4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;1-(4-fluorophenyl)-3-(5-methylsulfonyl-2-pyridinyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzenesulfonamide

4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;1-(4-fluorophenyl)-3-(5-methylsulfonyl-2-pyridinyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzenesulfonamide (PubChem CID 161177194) has the molecular formula C83H73F3N8O9S2 and a molecular weight of 1447.67 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;1-(4-fluorophenyl)-3-(5-methylsulfonyl-2-pyridinyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;1-(4-fluorophenyl)-3-(5-methylsulfonyl-2-pyridinyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzenesulfonamide
PubChem CID161177194
Molecular FormulaC83H73F3N8O9S2
Molecular Weight1447.67 g/mol
Exact Mass1446.49
IUPAC Name4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;1-(4-fluorophenyl)-3-(5-methylsulfonyl-2-pyridinyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzenesulfonamide
SMILESCC1=NCc2cc3c(-c4ccc(C(=O)O)cc4)c(C4CCOCC4)n(-c4ccc(F)cc4)c3cc21.CS(=O)(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)nc1.NS(=O)(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc1
InChIInChI=1S/C29H25FN2O3.2C27H24FN3O3S/c1-17-24-15-26-25(14-21(24)16-31-17)27(18-2-4-20(5-3-18)29(33)34)28(19-10-12-35-13-11-19)32(26)23-8-6-22(30)7-9-23;28-21-3-5-22(6-4-21)31-25-14-20-16-30-15-19(20)13-24(25)26(27(31)18-9-11-34-12-10-18)17-1-7-23(8-2-17)35(29,32)33;1-35(32,33)22-6-7-24(30-16-22)26-23-12-18-14-29-15-19(18)13-25(23)31(21-4-2-20(28)3-5-21)27(26)17-8-10-34-11-9-17/h2-9,14-15,19H,10-13,16H2,1H3,(H,33,34);1-8,13-14,16,18H,9-12,15H2,(H2,29,32,33);2-7,12-13,15-17H,8-11,14H2,1H3
InChIKeyURYWBMOILSQFGB-UHFFFAOYSA-N
XLogP16.32
TPSA224.05 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001447.67
LogP ≤ 516.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;1-(4-fluorophenyl)-3-(5-methylsulfonyl-2-pyridinyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;1-(4-fluorophenyl)-3-(5-methylsulfonyl-2-pyridinyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzenesulfonamide?
The IUPAC name of 4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;1-(4-fluorophenyl)-3-(5-methylsulfonyl-2-pyridinyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzenesulfonamide (CID 161177194) is 4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;1-(4-fluorophenyl)-3-(5-methylsulfonyl-2-pyridinyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;1-(4-fluorophenyl)-3-(5-methylsulfonyl-2-pyridinyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;1-(4-fluorophenyl)-3-(5-methylsulfonyl-2-pyridinyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzenesulfonamide is CC1=NCc2cc3c(-c4ccc(C(=O)O)cc4)c(C4CCOCC4)n(-c4ccc(F)cc4)c3cc21.CS(=O)(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)nc1.NS(=O)(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc1.
What is the InChIKey of 4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;1-(4-fluorophenyl)-3-(5-methylsulfonyl-2-pyridinyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzenesulfonamide?
The InChIKey is URYWBMOILSQFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN2O3.2C27H24FN3O3S/c1-17-24-15-26-25(14-21(24)16-31-17)27(18-2-4-20(5-3-18)29(33)34)28(19-10-12-35-13-11-19)32(26)23-8-6-22(30)7-9-23;28-21-3-5-22(6-4-21)31-25-14-20-16-30-15-19(20)13-24(25)26(27(31)18-9-11-34-12-10-18)17-1-7-23(8-2-17)35(29,32)33;1-35(32,33)22-6-7-24(30-16-22)26-23-12-18-14-29-15-19(18)13-25(23)31(21-4-2-20(28)3-5-21)27(26)17-8-10-34-11-9-17/h2-9,14-15,19H,10-13,16H2,1H3,(H,33,34);1-8,13-14,16,18H,9-12,15H2,(H2,29,32,33);2-7,12-13,15-17H,8-11,14H2,1H3.
What are the key properties of 4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;1-(4-fluorophenyl)-3-(5-methylsulfonyl-2-pyridinyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzenesulfonamide?
4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;1-(4-fluorophenyl)-3-(5-methylsulfonyl-2-pyridinyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzenesulfonamide has a molecular weight of 1447.67 g/mol, XLogP of 16.32, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;1-(4-fluorophenyl)-3-(5-methylsulfonyl-2-pyridinyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzenesulfonamide is sourced from PubChem (CID 161177194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).