(E)-3-[3,5-difluoro-4-[(1R,3R)-2-[(1-fluorocyclohexyl)methyl]-3,8-dimethyl-1,3,4,8,8a,9-hexahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid

C29H33F3N2O2 — CID 163506837

About (E)-3-[3,5-difluoro-4-[(1R,3R)-2-[(1-fluorocyclohexyl)methyl]-3,8-dimethyl-1,3,4,8,8a,9-hexahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid

(E)-3-[3,5-difluoro-4-[(1R,3R)-2-[(1-fluorocyclohexyl)methyl]-3,8-dimethyl-1,3,4,8,8a,9-hexahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid (PubChem CID 163506837) has the molecular formula C29H33F3N2O2 and a molecular weight of 498.59 g/mol. Its IUPAC name is (E)-3-[3,5-difluoro-4-[(1R,3R)-2-[(1-fluorocyclohexyl)methyl]-3,8-dimethyl-1,3,4,8,8a,9-hexahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[3,5-difluoro-4-[(1R,3R)-2-[(1-fluorocyclohexyl)methyl]-3,8-dimethyl-1,3,4,8,8a,9-hexahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
• PubChem CID: 163506837
• Molecular Formula: C29H33F3N2O2
• Molecular Weight: 498.59 g/mol
• Exact Mass: 498.25
• IUPAC Name: (E)-3-[3,5-difluoro-4-[(1R,3R)-2-[(1-fluorocyclohexyl)methyl]-3,8-dimethyl-1,3,4,8,8a,9-hexahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
• SMILES: CC1C=CC=C2C3=C(NC21)[C@@H](c1c(F)cc(/C=C/C(=O)O)cc1F)N(CC1(F)CCCCC1)[C@H](C)C3
• InChI: InChI=1S/C29H33F3N2O2/c1-17-7-6-8-20-21-13-18(2)34(16-29(32)11-4-3-5-12-29)28(27(21)33-26(17)20)25-22(30)14-19(15-23(25)31)9-10-24(35)36/h6-10,14-15,17-18,26,28,33H,3-5,11-13,16H2,1-2H3,(H,35,36)/b10-9+/t17?,18-,26?,28-/m1/s1
• InChIKey: CZGWFECNPGQUAU-FCYIIIHVSA-N
• XLogP: 6.23
• TPSA: 52.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.59
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-difluoro-4-[(1R,3R)-2-[(1-fluorocyclohexyl)methyl]-3,8-dimethyl-1,3,4,8,8a,9-hexahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[3,5-difluoro-4-[(1R,3R)-2-[(1-fluorocyclohexyl)methyl]-3,8-dimethyl-1,3,4,8,8a,9-hexahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid (CID 163506837) is (E)-3-[3,5-difluoro-4-[(1R,3R)-2-[(1-fluorocyclohexyl)methyl]-3,8-dimethyl-1,3,4,8,8a,9-hexahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[3,5-difluoro-4-[(1R,3R)-2-[(1-fluorocyclohexyl)methyl]-3,8-dimethyl-1,3,4,8,8a,9-hexahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[3,5-difluoro-4-[(1R,3R)-2-[(1-fluorocyclohexyl)methyl]-3,8-dimethyl-1,3,4,8,8a,9-hexahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid is CC1C=CC=C2C3=C(NC21)[C@@H](c1c(F)cc(/C=C/C(=O)O)cc1F)N(CC1(F)CCCCC1)[C@H](C)C3.

What is the InChIKey of (E)-3-[3,5-difluoro-4-[(1R,3R)-2-[(1-fluorocyclohexyl)methyl]-3,8-dimethyl-1,3,4,8,8a,9-hexahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid?

The InChIKey is CZGWFECNPGQUAU-FCYIIIHVSA-N. The full InChI is InChI=1S/C29H33F3N2O2/c1-17-7-6-8-20-21-13-18(2)34(16-29(32)11-4-3-5-12-29)28(27(21)33-26(17)20)25-22(30)14-19(15-23(25)31)9-10-24(35)36/h6-10,14-15,17-18,26,28,33H,3-5,11-13,16H2,1-2H3,(H,35,36)/b10-9+/t17?,18-,26?,28-/m1/s1.

What are the key properties of (E)-3-[3,5-difluoro-4-[(1R,3R)-2-[(1-fluorocyclohexyl)methyl]-3,8-dimethyl-1,3,4,8,8a,9-hexahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid?

(E)-3-[3,5-difluoro-4-[(1R,3R)-2-[(1-fluorocyclohexyl)methyl]-3,8-dimethyl-1,3,4,8,8a,9-hexahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid has a molecular weight of 498.59 g/mol, XLogP of 6.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3,5-difluoro-4-[(1R,3R)-2-[(1-fluorocyclohexyl)methyl]-3,8-dimethyl-1,3,4,8,8a,9-hexahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 163506837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).