4-[2-(1-cyano-2-methylpropan-2-yl)-1-(2-methyl-4-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(4-hydroxyoxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]-methylphosphinic acid

C84H73F2N8O9P — CID 161379250

IUPAC4-[2-(1-cyano-2-methylpropan-2-yl)-1-(2-methyl-4-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(4-hydroxyoxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]-methylphosphinic acid
SMILESCP(=O)(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc1.Cc1cc(-n2c(C(C)(C)CC#N)c(-c3ccc(C(=O)O)cc3)c3cc4c(cc32)C=NC4)ccn1.O=C(O)c1ccc(-c2c(C3(O)CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc1
InChIInChI=1S/C28H23FN2O4.C28H26FN2O3P.C28H24N4O2/c29-21-5-7-22(8-6-21)31-24-14-20-16-30-15-19(20)13-23(24)25(17-1-3-18(4-2-17)27(32)33)26(31)28(34)9-11-35-12-10-28;1-35(32,33)24-8-2-18(3-9-24)27-25-14-20-16-30-17-21(20)15-26(25)31(23-6-4-22(29)5-7-23)28(27)19-10-12-34-13-11-19;1-17-12-22(8-11-31-17)32-24-14-21-16-30-15-20(21)13-23(24)25(26(32)28(2,3)9-10-29)18-4-6-19(7-5-18)27(33)34/h1-8,13-14,16,34H,9-12,15H2,(H,32,33);2-9,14-15,17,19H,10-13,16H2,1H3,(H,32,33);4-8,11-14,16H,9,15H2,1-3H3,(H,33,34)
InChIKeyVRMPVLCPBJNQHF-UHFFFAOYSA-N
MW1407.52 g/mol
LogP16.68
Rot. Bonds13

About 4-[2-(1-cyano-2-methylpropan-2-yl)-1-(2-methyl-4-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(4-hydroxyoxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]-methylphosphinic acid

4-[2-(1-cyano-2-methylpropan-2-yl)-1-(2-methyl-4-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(4-hydroxyoxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]-methylphosphinic acid (PubChem CID 161379250) has the molecular formula C84H73F2N8O9P and a molecular weight of 1407.52 g/mol. Its IUPAC name is 4-[2-(1-cyano-2-methylpropan-2-yl)-1-(2-methyl-4-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(4-hydroxyoxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]-methylphosphinic acid.

Molecular Properties

Compound Name4-[2-(1-cyano-2-methylpropan-2-yl)-1-(2-methyl-4-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(4-hydroxyoxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]-methylphosphinic acid
PubChem CID161379250
Molecular FormulaC84H73F2N8O9P
Molecular Weight1407.52 g/mol
Exact Mass1406.52
IUPAC Name4-[2-(1-cyano-2-methylpropan-2-yl)-1-(2-methyl-4-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(4-hydroxyoxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]-methylphosphinic acid
SMILESCP(=O)(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc1.Cc1cc(-n2c(C(C)(C)CC#N)c(-c3ccc(C(=O)O)cc3)c3cc4c(cc32)C=NC4)ccn1.O=C(O)c1ccc(-c2c(C3(O)CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc1
InChIInChI=1S/C28H23FN2O4.C28H26FN2O3P.C28H24N4O2/c29-21-5-7-22(8-6-21)31-24-14-20-16-30-15-19(20)13-23(24)25(17-1-3-18(4-2-17)27(32)33)26(31)28(34)9-11-35-12-10-28;1-35(32,33)24-8-2-18(3-9-24)27-25-14-20-16-30-17-21(20)15-26(25)31(23-6-4-22(29)5-7-23)28(27)19-10-12-34-13-11-19;1-17-12-22(8-11-31-17)32-24-14-21-16-30-15-20(21)13-23(24)25(26(32)28(2,3)9-10-29)18-4-6-19(7-5-18)27(33)34/h1-8,13-14,16,34H,9-12,15H2,(H,32,33);2-9,14-15,17,19H,10-13,16H2,1H3,(H,32,33);4-8,11-14,16H,9,15H2,1-3H3,(H,33,34)
InChIKeyVRMPVLCPBJNQHF-UHFFFAOYSA-N
XLogP16.68
TPSA239.14 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001407.52
LogP ≤ 516.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[2-(1-cyano-2-methylpropan-2-yl)-1-(2-methyl-4-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(4-hydroxyoxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]-methylphosphinic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-cyano-2-methylpropan-2-yl)-1-(2-methyl-4-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(4-hydroxyoxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]-methylphosphinic acid?
The IUPAC name of 4-[2-(1-cyano-2-methylpropan-2-yl)-1-(2-methyl-4-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(4-hydroxyoxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]-methylphosphinic acid (CID 161379250) is 4-[2-(1-cyano-2-methylpropan-2-yl)-1-(2-methyl-4-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(4-hydroxyoxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]-methylphosphinic acid.
What is the SMILES notation for 4-[2-(1-cyano-2-methylpropan-2-yl)-1-(2-methyl-4-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(4-hydroxyoxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]-methylphosphinic acid?
The canonical SMILES for 4-[2-(1-cyano-2-methylpropan-2-yl)-1-(2-methyl-4-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(4-hydroxyoxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]-methylphosphinic acid is CP(=O)(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc1.Cc1cc(-n2c(C(C)(C)CC#N)c(-c3ccc(C(=O)O)cc3)c3cc4c(cc32)C=NC4)ccn1.O=C(O)c1ccc(-c2c(C3(O)CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc1.
What is the InChIKey of 4-[2-(1-cyano-2-methylpropan-2-yl)-1-(2-methyl-4-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(4-hydroxyoxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]-methylphosphinic acid?
The InChIKey is VRMPVLCPBJNQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN2O4.C28H26FN2O3P.C28H24N4O2/c29-21-5-7-22(8-6-21)31-24-14-20-16-30-15-19(20)13-23(24)25(17-1-3-18(4-2-17)27(32)33)26(31)28(34)9-11-35-12-10-28;1-35(32,33)24-8-2-18(3-9-24)27-25-14-20-16-30-17-21(20)15-26(25)31(23-6-4-22(29)5-7-23)28(27)19-10-12-34-13-11-19;1-17-12-22(8-11-31-17)32-24-14-21-16-30-15-20(21)13-23(24)25(26(32)28(2,3)9-10-29)18-4-6-19(7-5-18)27(33)34/h1-8,13-14,16,34H,9-12,15H2,(H,32,33);2-9,14-15,17,19H,10-13,16H2,1H3,(H,32,33);4-8,11-14,16H,9,15H2,1-3H3,(H,33,34).
What are the key properties of 4-[2-(1-cyano-2-methylpropan-2-yl)-1-(2-methyl-4-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(4-hydroxyoxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]-methylphosphinic acid?
4-[2-(1-cyano-2-methylpropan-2-yl)-1-(2-methyl-4-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(4-hydroxyoxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]-methylphosphinic acid has a molecular weight of 1407.52 g/mol, XLogP of 16.68, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-cyano-2-methylpropan-2-yl)-1-(2-methyl-4-pyridinyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(4-hydroxyoxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]-methylphosphinic acid is sourced from PubChem (CID 161379250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).