(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

C26H23F2N3O2 — CID 175069222

IUPAC(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
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC1(C#N)CC1
InChIInChI=1S/C26H23F2N3O2/c1-15-10-18-17-4-2-3-5-21(17)30-24(18)25(31(15)14-26(13-29)8-9-26)23-19(27)11-16(12-20(23)28)6-7-22(32)33/h2-7,11-12,15,25,30H,8-10,14H2,1H3,(H,32,33)/b7-6+/t15-,25-/m1/s1
InChIKeyJDCGNNNHEKYRKO-RVTGBYOMSA-N
MW447.49 g/mol
LogP5.18
Rot. Bonds5

About (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

(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 (PubChem CID 175069222) has the molecular formula C26H23F2N3O2 and a molecular weight of 447.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175069222
Molecular FormulaC26H23F2N3O2
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name(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
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC1(C#N)CC1
InChIInChI=1S/C26H23F2N3O2/c1-15-10-18-17-4-2-3-5-21(17)30-24(18)25(31(15)14-26(13-29)8-9-26)23-19(27)11-16(12-20(23)28)6-7-22(32)33/h2-7,11-12,15,25,30H,8-10,14H2,1H3,(H,32,33)/b7-6+/t15-,25-/m1/s1
InChIKeyJDCGNNNHEKYRKO-RVTGBYOMSA-N
XLogP5.18
TPSA80.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 55.18
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC1(C#N)CC1.
What is the InChIKey of (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?
The InChIKey is JDCGNNNHEKYRKO-RVTGBYOMSA-N. The full InChI is InChI=1S/C26H23F2N3O2/c1-15-10-18-17-4-2-3-5-21(17)30-24(18)25(31(15)14-26(13-29)8-9-26)23-19(27)11-16(12-20(23)28)6-7-22(32)33/h2-7,11-12,15,25,30H,8-10,14H2,1H3,(H,32,33)/b7-6+/t15-,25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 447.49 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 175069222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).