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

C25H22F2N2O4 — CID 131965308

IUPAC3-[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
SMILESO=C[C@@H]1Cc2c([nH]c3ccccc23)C(c2c(F)cc(C=CC(=O)O)cc2F)N1C1CCOC1
InChIInChI=1S/C25H22F2N2O4/c26-19-9-14(5-6-22(31)32)10-20(27)23(19)25-24-18(17-3-1-2-4-21(17)28-24)11-16(12-30)29(25)15-7-8-33-13-15/h1-6,9-10,12,15-16,25,28H,7-8,11,13H2,(H,31,32)/t15?,16-,25?/m0/s1
InChIKeyQFGLKZSEIYHSON-BUAFLGJXSA-N
MW452.46 g/mol
LogP3.85
Rot. Bonds5

About 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

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 (PubChem CID 131965308) has the molecular formula C25H22F2N2O4 and a molecular weight of 452.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID131965308
Molecular FormulaC25H22F2N2O4
Molecular Weight452.46 g/mol
Exact Mass452.15
IUPAC Name3-[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
SMILESO=C[C@@H]1Cc2c([nH]c3ccccc23)C(c2c(F)cc(C=CC(=O)O)cc2F)N1C1CCOC1
InChIInChI=1S/C25H22F2N2O4/c26-19-9-14(5-6-22(31)32)10-20(27)23(19)25-24-18(17-3-1-2-4-21(17)28-24)11-16(12-30)29(25)15-7-8-33-13-15/h1-6,9-10,12,15-16,25,28H,7-8,11,13H2,(H,31,32)/t15?,16-,25?/m0/s1
InChIKeyQFGLKZSEIYHSON-BUAFLGJXSA-N
XLogP3.85
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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-[(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
(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,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
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
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C[C@@H]1Cc2c([nH]c3ccccc23)C(c2c(F)cc(C=CC(=O)O)cc2F)N1C1CCOC1.
What is the InChIKey of 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?
The InChIKey is QFGLKZSEIYHSON-BUAFLGJXSA-N. The full InChI is InChI=1S/C25H22F2N2O4/c26-19-9-14(5-6-22(31)32)10-20(27)23(19)25-24-18(17-3-1-2-4-21(17)28-24)11-16(12-30)29(25)15-7-8-33-13-15/h1-6,9-10,12,15-16,25,28H,7-8,11,13H2,(H,31,32)/t15?,16-,25?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 452.46 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 131965308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).