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

C25H25F3N2O3 — CID 154057076

IUPAC3-[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
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(C=CC(=O)O)cc2F)N1CC(C)(F)CO
InChIInChI=1S/C25H25F3N2O3/c1-14-9-17-16-5-3-4-6-20(16)29-23(17)24(30(14)12-25(2,28)13-31)22-18(26)10-15(11-19(22)27)7-8-21(32)33/h3-8,10-11,14,24,29,31H,9,12-13H2,1-2H3,(H,32,33)/t14-,24-,25?/m1/s1
InChIKeyBDVPOTANVYJGJS-BNVFHOPXSA-N
MW458.48 g/mol
LogP4.60
Rot. Bonds6

About 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

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 (PubChem CID 154057076) has the molecular formula C25H25F3N2O3 and a molecular weight of 458.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID154057076
Molecular FormulaC25H25F3N2O3
Molecular Weight458.48 g/mol
Exact Mass458.18
IUPAC Name3-[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
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(C=CC(=O)O)cc2F)N1CC(C)(F)CO
InChIInChI=1S/C25H25F3N2O3/c1-14-9-17-16-5-3-4-6-20(16)29-23(17)24(30(14)12-25(2,28)13-31)22-18(26)10-15(11-19(22)27)7-8-21(32)33/h3-8,10-11,14,24,29,31H,9,12-13H2,1-2H3,(H,32,33)/t14-,24-,25?/m1/s1
InChIKeyBDVPOTANVYJGJS-BNVFHOPXSA-N
XLogP4.60
TPSA76.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 54.60
H-Bond Donors ≤ 53
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

(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-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxyphenyl]prop-2-enoic acid
CID 135230883
(E)-3-[4-[2-(2,2-difluoropropyl)-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
CID 130330740
(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-[(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-[3,5-difluoro-4-[(1S)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
CID 145309079
3-[1-(4-ethoxy-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol
CID 167697895
(E)-3-[5-fluoro-6-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]prop-2-enoic acid
CID 166630318
(E)-4-[3-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methylphenyl]but-3-en-2-one
CID 158318589
(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
3-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethylamino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol
CID 121410633

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(C=CC(=O)O)cc2F)N1CC(C)(F)CO.
What is the InChIKey of 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?
The InChIKey is BDVPOTANVYJGJS-BNVFHOPXSA-N. The full InChI is InChI=1S/C25H25F3N2O3/c1-14-9-17-16-5-3-4-6-20(16)29-23(17)24(30(14)12-25(2,28)13-31)22-18(26)10-15(11-19(22)27)7-8-21(32)33/h3-8,10-11,14,24,29,31H,9,12-13H2,1-2H3,(H,32,33)/t14-,24-,25?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 458.48 g/mol, XLogP of 4.60, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154057076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).