ethyl (E)-4-[3-chloro-5-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-enoate

C28H31ClF2N2O2 — CID 146332789

IUPACethyl (E)-4-[3-chloro-5-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-enoate
SMILESCCOC(=O)C/C=C/c1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(C)(C)F)c(Cl)c1
InChIInChI=1S/C28H31ClF2N2O2/c1-5-35-24(34)12-8-9-18-14-21(29)25(22(30)15-18)27-26-20(19-10-6-7-11-23(19)32-26)13-17(2)33(27)16-28(3,4)31/h6-11,14-15,17,27,32H,5,12-13,16H2,1-4H3/b9-8+/t17-,27-/m1/s1
InChIKeyIPVMPALLGVDZTC-YXYDWDCCSA-N
MW501.02 g/mol
LogP7.01
Rot. Bonds7

About ethyl (E)-4-[3-chloro-5-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-enoate

ethyl (E)-4-[3-chloro-5-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-enoate (PubChem CID 146332789) has the molecular formula C28H31ClF2N2O2 and a molecular weight of 501.02 g/mol. Its IUPAC name is ethyl (E)-4-[3-chloro-5-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[3-chloro-5-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-enoate
PubChem CID146332789
Molecular FormulaC28H31ClF2N2O2
Molecular Weight501.02 g/mol
Exact Mass500.20
IUPAC Nameethyl (E)-4-[3-chloro-5-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-enoate
SMILESCCOC(=O)C/C=C/c1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(C)(C)F)c(Cl)c1
InChIInChI=1S/C28H31ClF2N2O2/c1-5-35-24(34)12-8-9-18-14-21(29)25(22(30)15-18)27-26-20(19-10-6-7-11-23(19)32-26)13-17(2)33(27)16-28(3,4)31/h6-11,14-15,17,27,32H,5,12-13,16H2,1-4H3/b9-8+/t17-,27-/m1/s1
InChIKeyIPVMPALLGVDZTC-YXYDWDCCSA-N
XLogP7.01
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.02
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze ethyl (E)-4-[3-chloro-5-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[3-chloro-5-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-enoate?
The IUPAC name of ethyl (E)-4-[3-chloro-5-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-enoate (CID 146332789) is ethyl (E)-4-[3-chloro-5-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-enoate.
What is the SMILES notation for ethyl (E)-4-[3-chloro-5-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-enoate?
The canonical SMILES for ethyl (E)-4-[3-chloro-5-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-enoate is CCOC(=O)C/C=C/c1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(C)(C)F)c(Cl)c1.
What is the InChIKey of ethyl (E)-4-[3-chloro-5-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-enoate?
The InChIKey is IPVMPALLGVDZTC-YXYDWDCCSA-N. The full InChI is InChI=1S/C28H31ClF2N2O2/c1-5-35-24(34)12-8-9-18-14-21(29)25(22(30)15-18)27-26-20(19-10-6-7-11-23(19)32-26)13-17(2)33(27)16-28(3,4)31/h6-11,14-15,17,27,32H,5,12-13,16H2,1-4H3/b9-8+/t17-,27-/m1/s1.
What are the key properties of ethyl (E)-4-[3-chloro-5-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-enoate?
ethyl (E)-4-[3-chloro-5-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-enoate has a molecular weight of 501.02 g/mol, XLogP of 7.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[3-chloro-5-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-enoate is sourced from PubChem (CID 146332789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).