(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

C24H22F2N2O2 — CID 138643377

IUPAC(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
SMILESC=C(CC)N1CCc2c([nH]c3ccccc23)[C@@H]1c1c(F)cc(/C=C/C(=O)O)cc1F
InChIInChI=1S/C24H22F2N2O2/c1-3-14(2)28-11-10-17-16-6-4-5-7-20(16)27-23(17)24(28)22-18(25)12-15(13-19(22)26)8-9-21(29)30/h4-9,12-13,24,27H,2-3,10-11H2,1H3,(H,29,30)/b9-8+/t24-/m0/s1
InChIKeyZYZBBPPAZZZRAU-KDLSMAQYSA-N
MW408.45 g/mol
LogP5.42
Rot. Bonds5

About (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

(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 (PubChem CID 138643377) has the molecular formula C24H22F2N2O2 and a molecular weight of 408.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138643377
Molecular FormulaC24H22F2N2O2
Molecular Weight408.45 g/mol
Exact Mass408.16
IUPAC Name(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
SMILESC=C(CC)N1CCc2c([nH]c3ccccc23)[C@@H]1c1c(F)cc(/C=C/C(=O)O)cc1F
InChIInChI=1S/C24H22F2N2O2/c1-3-14(2)28-11-10-17-16-6-4-5-7-20(16)27-23(17)24(28)22-18(25)12-15(13-19(22)26)8-9-21(29)30/h4-9,12-13,24,27H,2-3,10-11H2,1H3,(H,29,30)/b9-8+/t24-/m0/s1
InChIKeyZYZBBPPAZZZRAU-KDLSMAQYSA-N
XLogP5.42
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.45
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

(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-[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
(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
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
ethyl (E)-3-[4-[(1R)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoate
CID 138643029
(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
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-difluoro-1-methylcyclopropyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
CID 175076871
(E)-3-[4-[(1R,3R)-2-[(1-cyanocyclopropyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
CID 175069222
(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-[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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(CC)N1CCc2c([nH]c3ccccc23)[C@@H]1c1c(F)cc(/C=C/C(=O)O)cc1F.
What is the InChIKey of (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?
The InChIKey is ZYZBBPPAZZZRAU-KDLSMAQYSA-N. The full InChI is InChI=1S/C24H22F2N2O2/c1-3-14(2)28-11-10-17-16-6-4-5-7-20(16)27-23(17)24(28)22-18(25)12-15(13-19(22)26)8-9-21(29)30/h4-9,12-13,24,27H,2-3,10-11H2,1H3,(H,29,30)/b9-8+/t24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 408.45 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 138643377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).