1-(4-fluorophenyl)-7-methyl-3-(6-methylsulfonyl-3-pyridinyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-3-isocyanobenzoic acid;4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-N-methylbenzenesulfonamide

C87H78F3N9O9S2 — CID 158000029

IUPAC1-(4-fluorophenyl)-7-methyl-3-(6-methylsulfonyl-3-pyridinyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-3-isocyanobenzoic acid;4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-N-methylbenzenesulfonamide
SMILESCC1=NCc2cc3c(-c4ccc(S(C)(=O)=O)nc4)c(C4CCOCC4)n(-c4ccc(F)cc4)c3cc21.CNS(=O)(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4C)cc1.[C-]#[N+]c1cc(C(=O)O)ccc1-c1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3c(cc12)CN=C3C
InChIInChI=1S/C30H24FN3O3.C29H28FN3O3S.C28H26FN3O3S/c1-17-24-15-27-25(13-20(24)16-33-17)28(23-8-3-19(30(35)36)14-26(23)32-2)29(18-9-11-37-12-10-18)34(27)22-6-4-21(31)5-7-22;1-18-25-16-27-26(15-21(25)17-32-18)28(19-3-9-24(10-4-19)37(34,35)31-2)29(20-11-13-36-14-12-20)33(27)23-7-5-22(30)6-8-23;1-17-23-14-25-24(13-20(23)16-30-17)27(19-3-8-26(31-15-19)36(2,33)34)28(18-9-11-35-12-10-18)32(25)22-6-4-21(29)5-7-22/h3-8,13-15,18H,9-12,16H2,1H3,(H,35,36);3-10,15-16,20,31H,11-14,17H2,1-2H3;3-8,13-15,18H,9-12,16H2,1-2H3
InChIKeyFDPRUXWKKOFNDT-UHFFFAOYSA-N
MW1514.76 g/mol
LogP17.92
Rot. Bonds13

About 1-(4-fluorophenyl)-7-methyl-3-(6-methylsulfonyl-3-pyridinyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-3-isocyanobenzoic acid;4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-N-methylbenzenesulfonamide

1-(4-fluorophenyl)-7-methyl-3-(6-methylsulfonyl-3-pyridinyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-3-isocyanobenzoic acid;4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-N-methylbenzenesulfonamide (PubChem CID 158000029) has the molecular formula C87H78F3N9O9S2 and a molecular weight of 1514.76 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-7-methyl-3-(6-methylsulfonyl-3-pyridinyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-3-isocyanobenzoic acid;4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-7-methyl-3-(6-methylsulfonyl-3-pyridinyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-3-isocyanobenzoic acid;4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-N-methylbenzenesulfonamide
PubChem CID158000029
Molecular FormulaC87H78F3N9O9S2
Molecular Weight1514.76 g/mol
Exact Mass1513.53
IUPAC Name1-(4-fluorophenyl)-7-methyl-3-(6-methylsulfonyl-3-pyridinyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-3-isocyanobenzoic acid;4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-N-methylbenzenesulfonamide
SMILESCC1=NCc2cc3c(-c4ccc(S(C)(=O)=O)nc4)c(C4CCOCC4)n(-c4ccc(F)cc4)c3cc21.CNS(=O)(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4C)cc1.[C-]#[N+]c1cc(C(=O)O)ccc1-c1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3c(cc12)CN=C3C
InChIInChI=1S/C30H24FN3O3.C29H28FN3O3S.C28H26FN3O3S/c1-17-24-15-27-25(13-20(24)16-33-17)28(23-8-3-19(30(35)36)14-26(23)32-2)29(18-9-11-37-12-10-18)34(27)22-6-4-21(31)5-7-22;1-18-25-16-27-26(15-21(25)17-32-18)28(19-3-9-24(10-4-19)37(34,35)31-2)29(20-11-13-36-14-12-20)33(27)23-7-5-22(30)6-8-23;1-17-23-14-25-24(13-20(23)16-30-17)27(19-3-8-26(31-15-19)36(2,33)34)28(18-9-11-35-12-10-18)32(25)22-6-4-21(29)5-7-22/h3-8,13-15,18H,9-12,16H2,1H3,(H,35,36);3-10,15-16,20,31H,11-14,17H2,1-2H3;3-8,13-15,18H,9-12,16H2,1-2H3
InChIKeyFDPRUXWKKOFNDT-UHFFFAOYSA-N
XLogP17.92
TPSA214.42 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001514.76
LogP ≤ 517.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-(4-fluorophenyl)-7-methyl-3-(6-methylsulfonyl-3-pyridinyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-3-isocyanobenzoic acid;4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-N-methylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-7-methyl-3-(6-methylsulfonyl-3-pyridinyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-3-isocyanobenzoic acid;4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 1-(4-fluorophenyl)-7-methyl-3-(6-methylsulfonyl-3-pyridinyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-3-isocyanobenzoic acid;4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-N-methylbenzenesulfonamide (CID 158000029) is 1-(4-fluorophenyl)-7-methyl-3-(6-methylsulfonyl-3-pyridinyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-3-isocyanobenzoic acid;4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 1-(4-fluorophenyl)-7-methyl-3-(6-methylsulfonyl-3-pyridinyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-3-isocyanobenzoic acid;4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 1-(4-fluorophenyl)-7-methyl-3-(6-methylsulfonyl-3-pyridinyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-3-isocyanobenzoic acid;4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-N-methylbenzenesulfonamide is CC1=NCc2cc3c(-c4ccc(S(C)(=O)=O)nc4)c(C4CCOCC4)n(-c4ccc(F)cc4)c3cc21.CNS(=O)(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4C)cc1.[C-]#[N+]c1cc(C(=O)O)ccc1-c1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3c(cc12)CN=C3C.
What is the InChIKey of 1-(4-fluorophenyl)-7-methyl-3-(6-methylsulfonyl-3-pyridinyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-3-isocyanobenzoic acid;4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-N-methylbenzenesulfonamide?
The InChIKey is FDPRUXWKKOFNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FN3O3.C29H28FN3O3S.C28H26FN3O3S/c1-17-24-15-27-25(13-20(24)16-33-17)28(23-8-3-19(30(35)36)14-26(23)32-2)29(18-9-11-37-12-10-18)34(27)22-6-4-21(31)5-7-22;1-18-25-16-27-26(15-21(25)17-32-18)28(19-3-9-24(10-4-19)37(34,35)31-2)29(20-11-13-36-14-12-20)33(27)23-7-5-22(30)6-8-23;1-17-23-14-25-24(13-20(23)16-30-17)27(19-3-8-26(31-15-19)36(2,33)34)28(18-9-11-35-12-10-18)32(25)22-6-4-21(29)5-7-22/h3-8,13-15,18H,9-12,16H2,1H3,(H,35,36);3-10,15-16,20,31H,11-14,17H2,1-2H3;3-8,13-15,18H,9-12,16H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-7-methyl-3-(6-methylsulfonyl-3-pyridinyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-3-isocyanobenzoic acid;4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-N-methylbenzenesulfonamide?
1-(4-fluorophenyl)-7-methyl-3-(6-methylsulfonyl-3-pyridinyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-3-isocyanobenzoic acid;4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-N-methylbenzenesulfonamide has a molecular weight of 1514.76 g/mol, XLogP of 17.92, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-7-methyl-3-(6-methylsulfonyl-3-pyridinyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-3-isocyanobenzoic acid;4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 158000029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).