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

C25H24F4N2O2 — CID 166628640

IUPAC(E)-3-[3,5-difluoro-4-[(1R,3S)-3-(fluoromethyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
SMILESCC(C)(F)CN1[C@H](CF)Cc2c([nH]c3ccccc23)[C@H]1c1c(F)cc(/C=C/C(=O)O)cc1F
InChIInChI=1S/C25H24F4N2O2/c1-25(2,29)13-31-15(12-26)11-17-16-5-3-4-6-20(16)30-23(17)24(31)22-18(27)9-14(10-19(22)28)7-8-21(32)33/h3-10,15,24,30H,11-13H2,1-2H3,(H,32,33)/b8-7+/t15-,24+/m0/s1
InChIKeyCOIALYHLVLQATA-FKCCRPNQSA-N
MW460.47 g/mol
LogP5.58
Rot. Bonds6

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

(E)-3-[3,5-difluoro-4-[(1R,3S)-3-(fluoromethyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid (PubChem CID 166628640) has the molecular formula C25H24F4N2O2 and a molecular weight of 460.47 g/mol. Its IUPAC name is (E)-3-[3,5-difluoro-4-[(1R,3S)-3-(fluoromethyl)-2-(2-fluoro-2-methylpropyl)-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,3S)-3-(fluoromethyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
PubChem CID166628640
Molecular FormulaC25H24F4N2O2
Molecular Weight460.47 g/mol
Exact Mass460.18
IUPAC Name(E)-3-[3,5-difluoro-4-[(1R,3S)-3-(fluoromethyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
SMILESCC(C)(F)CN1[C@H](CF)Cc2c([nH]c3ccccc23)[C@H]1c1c(F)cc(/C=C/C(=O)O)cc1F
InChIInChI=1S/C25H24F4N2O2/c1-25(2,29)13-31-15(12-26)11-17-16-5-3-4-6-20(16)30-23(17)24(31)22-18(27)9-14(10-19(22)28)7-8-21(32)33/h3-10,15,24,30H,11-13H2,1-2H3,(H,32,33)/b8-7+/t15-,24+/m0/s1
InChIKeyCOIALYHLVLQATA-FKCCRPNQSA-N
XLogP5.58
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.47
LogP ≤ 55.58
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'}

Analyze (E)-3-[3,5-difluoro-4-[(1R,3S)-3-(fluoromethyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

Panobinostat
CID 6918837
Azd-9496
CID 86287635
Taragarestrant
CID 130330722
(E)-3-[4-[(1R,3R)-2-(1-Bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
CID 131979190
Bridged tetracyclic indole
CID 139582020
(~{E})-3-[3,5-bis(fluoranyl)-4-[(1~{R},3~{R})-2-(2-fluoranyl-2-methyl-propyl)-1,3-dimethyl-4,9-dihydro-3~{H}-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
CID 139582021
(E)-N-Hydroxy-3-(4-{1-[2-(2-methyl-1H-indol-3-yl)ethyl]-pyrrolidin-2-yl}phenyl)acrylamide
CID 44233027
(E)-3-{4-[3-(2-tert-Butyl-1H-indol-3-yl)piperidin-1-ylmethyl]-phenyl}-N-hydroxyacrylamide
CID 46197687
(E)-3-(4-((1R,3R)-2-(2-Fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl)acrylic acid
CID 86345430
US10149839, Example 46
CID 134199696
1-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]azetidine-3-carboxylic acid
CID 135230893
ERalpha degrader-2
CID 135230895

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-difluoro-4-[(1R,3S)-3-(fluoromethyl)-2-(2-fluoro-2-methylpropyl)-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,3S)-3-(fluoromethyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid (CID 166628640) is (E)-3-[3,5-difluoro-4-[(1R,3S)-3-(fluoromethyl)-2-(2-fluoro-2-methylpropyl)-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,3S)-3-(fluoromethyl)-2-(2-fluoro-2-methylpropyl)-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,3S)-3-(fluoromethyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid is CC(C)(F)CN1[C@H](CF)Cc2c([nH]c3ccccc23)[C@H]1c1c(F)cc(/C=C/C(=O)O)cc1F.
What is the InChIKey of (E)-3-[3,5-difluoro-4-[(1R,3S)-3-(fluoromethyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid?
The InChIKey is COIALYHLVLQATA-FKCCRPNQSA-N. The full InChI is InChI=1S/C25H24F4N2O2/c1-25(2,29)13-31-15(12-26)11-17-16-5-3-4-6-20(16)30-23(17)24(31)22-18(27)9-14(10-19(22)28)7-8-21(32)33/h3-10,15,24,30H,11-13H2,1-2H3,(H,32,33)/b8-7+/t15-,24+/m0/s1.
What are the key properties of (E)-3-[3,5-difluoro-4-[(1R,3S)-3-(fluoromethyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid?
(E)-3-[3,5-difluoro-4-[(1R,3S)-3-(fluoromethyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid has a molecular weight of 460.47 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-difluoro-4-[(1R,3S)-3-(fluoromethyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 166628640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).