4-[5-amino-4-fluoro-1-[(3E,5E)-6-fluoro-7-methoxyhepta-1,3,5-trien-3-yl]-6-methanimidoyl-2-[(1R)-2,3,3,4,4,5,5,6-octahydroxy-2-methyl-1-(2-methylidenecyclopropyl)cyclohexyl]indol-3-yl]benzoic acid;methanol

C36H41F2N3O12 — CID 171072385

IUPAC4-[5-amino-4-fluoro-1-[(3E,5E)-6-fluoro-7-methoxyhepta-1,3,5-trien-3-yl]-6-methanimidoyl-2-[(1R)-2,3,3,4,4,5,5,6-octahydroxy-2-methyl-1-(2-methylidenecyclopropyl)cyclohexyl]indol-3-yl]benzoic acid;methanol
SMILESCO.[H]/N=C/c1cc2c(c(F)c1N)c(-c1ccc(C(=O)O)cc1)c([C@]1(C3CC3=C)C(O)C(O)(O)C(O)(O)C(O)(O)C1(C)O)n2/C(C=C)=C/C=C(/F)COC
InChIInChI=1S/C35H37F2N3O11.CH4O/c1-5-21(11-10-20(36)15-51-4)40-23-13-19(14-38)27(39)26(37)25(23)24(17-6-8-18(9-7-17)29(41)42)28(40)32(22-12-16(22)2)30(43)33(45,46)35(49,50)34(47,48)31(32,3)44;1-2/h5-11,13-14,22,30,38,43-50H,1-2,12,15,39H2,3-4H3,(H,41,42);2H,1H3/b20-10+,21-11+,38-14+;/t22?,30?,31?,32-;/m1./s1
InChIKeyIAVXYNLZJDNDCS-HFOCRQKJSA-N
MW745.73 g/mol
LogP0.84
Rot. Bonds10

About 4-[5-amino-4-fluoro-1-[(3E,5E)-6-fluoro-7-methoxyhepta-1,3,5-trien-3-yl]-6-methanimidoyl-2-[(1R)-2,3,3,4,4,5,5,6-octahydroxy-2-methyl-1-(2-methylidenecyclopropyl)cyclohexyl]indol-3-yl]benzoic acid;methanol

4-[5-amino-4-fluoro-1-[(3E,5E)-6-fluoro-7-methoxyhepta-1,3,5-trien-3-yl]-6-methanimidoyl-2-[(1R)-2,3,3,4,4,5,5,6-octahydroxy-2-methyl-1-(2-methylidenecyclopropyl)cyclohexyl]indol-3-yl]benzoic acid;methanol (PubChem CID 171072385) has the molecular formula C36H41F2N3O12 and a molecular weight of 745.73 g/mol. Its IUPAC name is 4-[5-amino-4-fluoro-1-[(3E,5E)-6-fluoro-7-methoxyhepta-1,3,5-trien-3-yl]-6-methanimidoyl-2-[(1R)-2,3,3,4,4,5,5,6-octahydroxy-2-methyl-1-(2-methylidenecyclopropyl)cyclohexyl]indol-3-yl]benzoic acid;methanol.

Molecular Properties

Compound Name4-[5-amino-4-fluoro-1-[(3E,5E)-6-fluoro-7-methoxyhepta-1,3,5-trien-3-yl]-6-methanimidoyl-2-[(1R)-2,3,3,4,4,5,5,6-octahydroxy-2-methyl-1-(2-methylidenecyclopropyl)cyclohexyl]indol-3-yl]benzoic acid;methanol
PubChem CID171072385
Molecular FormulaC36H41F2N3O12
Molecular Weight745.73 g/mol
Exact Mass745.27
IUPAC Name4-[5-amino-4-fluoro-1-[(3E,5E)-6-fluoro-7-methoxyhepta-1,3,5-trien-3-yl]-6-methanimidoyl-2-[(1R)-2,3,3,4,4,5,5,6-octahydroxy-2-methyl-1-(2-methylidenecyclopropyl)cyclohexyl]indol-3-yl]benzoic acid;methanol
SMILESCO.[H]/N=C/c1cc2c(c(F)c1N)c(-c1ccc(C(=O)O)cc1)c([C@]1(C3CC3=C)C(O)C(O)(O)C(O)(O)C(O)(O)C1(C)O)n2/C(C=C)=C/C=C(/F)COC
InChIInChI=1S/C35H37F2N3O11.CH4O/c1-5-21(11-10-20(36)15-51-4)40-23-13-19(14-38)27(39)26(37)25(23)24(17-6-8-18(9-7-17)29(41)42)28(40)32(22-12-16(22)2)30(43)33(45,46)35(49,50)34(47,48)31(32,3)44;1-2/h5-11,13-14,22,30,38,43-50H,1-2,12,15,39H2,3-4H3,(H,41,42);2H,1H3/b20-10+,21-11+,38-14+;/t22?,30?,31?,32-;/m1./s1
InChIKeyIAVXYNLZJDNDCS-HFOCRQKJSA-N
XLogP0.84
TPSA283.40 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500745.73
LogP ≤ 50.84
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[5-amino-4-fluoro-1-[(3E,5E)-6-fluoro-7-methoxyhepta-1,3,5-trien-3-yl]-6-methanimidoyl-2-[(1R)-2,3,3,4,4,5,5,6-octahydroxy-2-methyl-1-(2-methylidenecyclopropyl)cyclohexyl]indol-3-yl]benzoic acid;methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-4-fluoro-1-[(3E,5E)-6-fluoro-7-methoxyhepta-1,3,5-trien-3-yl]-6-methanimidoyl-2-[(1R)-2,3,3,4,4,5,5,6-octahydroxy-2-methyl-1-(2-methylidenecyclopropyl)cyclohexyl]indol-3-yl]benzoic acid;methanol?
The IUPAC name of 4-[5-amino-4-fluoro-1-[(3E,5E)-6-fluoro-7-methoxyhepta-1,3,5-trien-3-yl]-6-methanimidoyl-2-[(1R)-2,3,3,4,4,5,5,6-octahydroxy-2-methyl-1-(2-methylidenecyclopropyl)cyclohexyl]indol-3-yl]benzoic acid;methanol (CID 171072385) is 4-[5-amino-4-fluoro-1-[(3E,5E)-6-fluoro-7-methoxyhepta-1,3,5-trien-3-yl]-6-methanimidoyl-2-[(1R)-2,3,3,4,4,5,5,6-octahydroxy-2-methyl-1-(2-methylidenecyclopropyl)cyclohexyl]indol-3-yl]benzoic acid;methanol.
What is the SMILES notation for 4-[5-amino-4-fluoro-1-[(3E,5E)-6-fluoro-7-methoxyhepta-1,3,5-trien-3-yl]-6-methanimidoyl-2-[(1R)-2,3,3,4,4,5,5,6-octahydroxy-2-methyl-1-(2-methylidenecyclopropyl)cyclohexyl]indol-3-yl]benzoic acid;methanol?
The canonical SMILES for 4-[5-amino-4-fluoro-1-[(3E,5E)-6-fluoro-7-methoxyhepta-1,3,5-trien-3-yl]-6-methanimidoyl-2-[(1R)-2,3,3,4,4,5,5,6-octahydroxy-2-methyl-1-(2-methylidenecyclopropyl)cyclohexyl]indol-3-yl]benzoic acid;methanol is CO.[H]/N=C/c1cc2c(c(F)c1N)c(-c1ccc(C(=O)O)cc1)c([C@]1(C3CC3=C)C(O)C(O)(O)C(O)(O)C(O)(O)C1(C)O)n2/C(C=C)=C/C=C(/F)COC.
What is the InChIKey of 4-[5-amino-4-fluoro-1-[(3E,5E)-6-fluoro-7-methoxyhepta-1,3,5-trien-3-yl]-6-methanimidoyl-2-[(1R)-2,3,3,4,4,5,5,6-octahydroxy-2-methyl-1-(2-methylidenecyclopropyl)cyclohexyl]indol-3-yl]benzoic acid;methanol?
The InChIKey is IAVXYNLZJDNDCS-HFOCRQKJSA-N. The full InChI is InChI=1S/C35H37F2N3O11.CH4O/c1-5-21(11-10-20(36)15-51-4)40-23-13-19(14-38)27(39)26(37)25(23)24(17-6-8-18(9-7-17)29(41)42)28(40)32(22-12-16(22)2)30(43)33(45,46)35(49,50)34(47,48)31(32,3)44;1-2/h5-11,13-14,22,30,38,43-50H,1-2,12,15,39H2,3-4H3,(H,41,42);2H,1H3/b20-10+,21-11+,38-14+;/t22?,30?,31?,32-;/m1./s1.
What are the key properties of 4-[5-amino-4-fluoro-1-[(3E,5E)-6-fluoro-7-methoxyhepta-1,3,5-trien-3-yl]-6-methanimidoyl-2-[(1R)-2,3,3,4,4,5,5,6-octahydroxy-2-methyl-1-(2-methylidenecyclopropyl)cyclohexyl]indol-3-yl]benzoic acid;methanol?
4-[5-amino-4-fluoro-1-[(3E,5E)-6-fluoro-7-methoxyhepta-1,3,5-trien-3-yl]-6-methanimidoyl-2-[(1R)-2,3,3,4,4,5,5,6-octahydroxy-2-methyl-1-(2-methylidenecyclopropyl)cyclohexyl]indol-3-yl]benzoic acid;methanol has a molecular weight of 745.73 g/mol, XLogP of 0.84, 10 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-4-fluoro-1-[(3E,5E)-6-fluoro-7-methoxyhepta-1,3,5-trien-3-yl]-6-methanimidoyl-2-[(1R)-2,3,3,4,4,5,5,6-octahydroxy-2-methyl-1-(2-methylidenecyclopropyl)cyclohexyl]indol-3-yl]benzoic acid;methanol is sourced from PubChem (CID 171072385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).