(E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-1,3-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid

C26H27F3N2O2 — CID 139582021

IUPAC(E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-1,3-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](C)(c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
InChIInChI=1S/C26H27F3N2O2/c1-15-11-18-17-7-5-6-8-21(17)30-24(18)26(4,31(15)14-25(2,3)29)23-19(27)12-16(13-20(23)28)9-10-22(32)33/h5-10,12-13,15,30H,11,14H2,1-4H3,(H,32,33)/b10-9+/t15-,26-/m1/s1
InChIKeyQGICMPFWBJJTDL-OEFSXXAWSA-N
MW456.51 g/mol
LogP5.80
Rot. Bonds5

About (E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-1,3-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid

(E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-1,3-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid (PubChem CID 139582021) has the molecular formula C26H27F3N2O2 and a molecular weight of 456.51 g/mol. Its IUPAC name is (E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-1,3-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-1,3-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
PubChem CID139582021
Molecular FormulaC26H27F3N2O2
Molecular Weight456.51 g/mol
Exact Mass456.20
IUPAC Name(E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-1,3-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](C)(c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
InChIInChI=1S/C26H27F3N2O2/c1-15-11-18-17-7-5-6-8-21(17)30-24(18)26(4,31(15)14-25(2,3)29)23-19(27)12-16(13-20(23)28)9-10-22(32)33/h5-10,12-13,15,30H,11,14H2,1-4H3,(H,32,33)/b10-9+/t15-,26-/m1/s1
InChIKeyQGICMPFWBJJTDL-OEFSXXAWSA-N
XLogP5.80
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.51
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-1,3-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-1,3-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-1,3-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid (CID 139582021) is (E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-1,3-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-1,3-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-1,3-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@](C)(c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F.
What is the InChIKey of (E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-1,3-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid?
The InChIKey is QGICMPFWBJJTDL-OEFSXXAWSA-N. The full InChI is InChI=1S/C26H27F3N2O2/c1-15-11-18-17-7-5-6-8-21(17)30-24(18)26(4,31(15)14-25(2,3)29)23-19(27)12-16(13-20(23)28)9-10-22(32)33/h5-10,12-13,15,30H,11,14H2,1-4H3,(H,32,33)/b10-9+/t15-,26-/m1/s1.
What are the key properties of (E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-1,3-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid?
(E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-1,3-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid has a molecular weight of 456.51 g/mol, XLogP of 5.80, 5 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,3R)-2-(2-fluoro-2-methylpropyl)-1,3-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 139582021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).