(E)-3-[3,5-difluoro-4-[(1R)-2-[(3R)-oxolan-3-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid

C24H22F2N2O3 — CID 138643385

IUPAC(E)-3-[3,5-difluoro-4-[(1R)-2-[(3R)-oxolan-3-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(F)c([C@@H]2c3[nH]c4ccccc4c3CCN2[C@@H]2CCOC2)c(F)c1
InChIInChI=1S/C24H22F2N2O3/c25-18-11-14(5-6-21(29)30)12-19(26)22(18)24-23-17(16-3-1-2-4-20(16)27-23)7-9-28(24)15-8-10-31-13-15/h1-6,11-12,15,24,27H,7-10,13H2,(H,29,30)/b6-5+/t15-,24-/m1/s1
InChIKeyIGUKRJJILXNDRA-SGVTXHBWSA-N
MW424.45 g/mol
LogP4.28
Rot. Bonds4

About (E)-3-[3,5-difluoro-4-[(1R)-2-[(3R)-oxolan-3-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid

(E)-3-[3,5-difluoro-4-[(1R)-2-[(3R)-oxolan-3-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid (PubChem CID 138643385) has the molecular formula C24H22F2N2O3 and a molecular weight of 424.45 g/mol. Its IUPAC name is (E)-3-[3,5-difluoro-4-[(1R)-2-[(3R)-oxolan-3-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,5-difluoro-4-[(1R)-2-[(3R)-oxolan-3-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
PubChem CID138643385
Molecular FormulaC24H22F2N2O3
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Name(E)-3-[3,5-difluoro-4-[(1R)-2-[(3R)-oxolan-3-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(F)c([C@@H]2c3[nH]c4ccccc4c3CCN2[C@@H]2CCOC2)c(F)c1
InChIInChI=1S/C24H22F2N2O3/c25-18-11-14(5-6-21(29)30)12-19(26)22(18)24-23-17(16-3-1-2-4-20(16)27-23)7-9-28(24)15-8-10-31-13-15/h1-6,11-12,15,24,27H,7-10,13H2,(H,29,30)/b6-5+/t15-,24-/m1/s1
InChIKeyIGUKRJJILXNDRA-SGVTXHBWSA-N
XLogP4.28
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-2-(oxolan-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 131980215
3-[3,5-difluoro-4-[(3S)-3-formyl-2-(oxolan-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
CID 131965308
(E)-3-[4-[3-ethyl-2-(oxolan-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
CID 131979133
3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(oxan-4-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
CID 175880913
(E)-3-[3,5-difluoro-4-[2-(2-hydroxy-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
CID 166696295
(E)-3-[4-[(1S)-2-but-1-en-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
CID 138643377
3-[3,5-difluoro-4-[(1R)-2-(2-fluoro-2-methylpropyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
CID 154057094
(E)-3-[4-[(1R,3R)-2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
CID 130330739
(E)-3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-[(1-methylcyclopropyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
CID 130330738
(E)-3-[4-[2-(2-bicyclo[2.1.1]hexanylmethyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
CID 131979129
3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-3-hydroxy-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
CID 154057076
(E)-3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
CID 131979097

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-difluoro-4-[(1R)-2-[(3R)-oxolan-3-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,5-difluoro-4-[(1R)-2-[(3R)-oxolan-3-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid (CID 138643385) is (E)-3-[3,5-difluoro-4-[(1R)-2-[(3R)-oxolan-3-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,5-difluoro-4-[(1R)-2-[(3R)-oxolan-3-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,5-difluoro-4-[(1R)-2-[(3R)-oxolan-3-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(F)c([C@@H]2c3[nH]c4ccccc4c3CCN2[C@@H]2CCOC2)c(F)c1.
What is the InChIKey of (E)-3-[3,5-difluoro-4-[(1R)-2-[(3R)-oxolan-3-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid?
The InChIKey is IGUKRJJILXNDRA-SGVTXHBWSA-N. The full InChI is InChI=1S/C24H22F2N2O3/c25-18-11-14(5-6-21(29)30)12-19(26)22(18)24-23-17(16-3-1-2-4-20(16)27-23)7-9-28(24)15-8-10-31-13-15/h1-6,11-12,15,24,27H,7-10,13H2,(H,29,30)/b6-5+/t15-,24-/m1/s1.
What are the key properties of (E)-3-[3,5-difluoro-4-[(1R)-2-[(3R)-oxolan-3-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid?
(E)-3-[3,5-difluoro-4-[(1R)-2-[(3R)-oxolan-3-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid has a molecular weight of 424.45 g/mol, XLogP of 4.28, 4 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)-2-[(3R)-oxolan-3-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 138643385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).