ethyl (E)-3-[4-[(1R)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoate

C26H26F2N2O2 — CID 138643029

IUPACethyl (E)-3-[4-[(1R)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoate
SMILESC=CCCN1CCc2c([nH]c3ccccc23)[C@H]1c1c(F)cc(/C=C/C(=O)OCC)cc1F
InChIInChI=1S/C26H26F2N2O2/c1-3-5-13-30-14-12-19-18-8-6-7-9-22(18)29-25(19)26(30)24-20(27)15-17(16-21(24)28)10-11-23(31)32-4-2/h3,6-11,15-16,26,29H,1,4-5,12-14H2,2H3/b11-10+/t26-/m1/s1
InChIKeyDEYFOPSJKQWHGC-QJASNXPTSA-N
MW436.50 g/mol
LogP5.55
Rot. Bonds7

About ethyl (E)-3-[4-[(1R)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoate

ethyl (E)-3-[4-[(1R)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoate (PubChem CID 138643029) has the molecular formula C26H26F2N2O2 and a molecular weight of 436.50 g/mol. Its IUPAC name is ethyl (E)-3-[4-[(1R)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[(1R)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoate
PubChem CID138643029
Molecular FormulaC26H26F2N2O2
Molecular Weight436.50 g/mol
Exact Mass436.20
IUPAC Nameethyl (E)-3-[4-[(1R)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoate
SMILESC=CCCN1CCc2c([nH]c3ccccc23)[C@H]1c1c(F)cc(/C=C/C(=O)OCC)cc1F
InChIInChI=1S/C26H26F2N2O2/c1-3-5-13-30-14-12-19-18-8-6-7-9-22(18)29-25(19)26(30)24-20(27)15-17(16-21(24)28)10-11-23(31)32-4-2/h3,6-11,15-16,26,29H,1,4-5,12-14H2,2H3/b11-10+/t26-/m1/s1
InChIKeyDEYFOPSJKQWHGC-QJASNXPTSA-N
XLogP5.55
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.50
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-2-(2,2-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 135230834
methyl 4-[2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorobenzoate
CID 164924257
N-[4-(2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]azetidin-3-amine
CID 164561517
(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
iodo (E)-3-[4-(3-methyl-2-pent-4-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-3,5-bis(phosphanyl)phenyl]prop-2-enoate
CID 155062486
methyl (E)-3-[3,5-difluoro-4-[(1R,3R)-2-[(1-formylcyclopropyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate
CID 155672672
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
1-(5-bromo-2-pyridinyl)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 164561440
ethyl (E)-3-[(1S)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]prop-2-enoate
CID 905333
(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

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[(1R)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[(1R)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoate (CID 138643029) is ethyl (E)-3-[4-[(1R)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[(1R)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[(1R)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoate is C=CCCN1CCc2c([nH]c3ccccc23)[C@H]1c1c(F)cc(/C=C/C(=O)OCC)cc1F.
What is the InChIKey of ethyl (E)-3-[4-[(1R)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoate?
The InChIKey is DEYFOPSJKQWHGC-QJASNXPTSA-N. The full InChI is InChI=1S/C26H26F2N2O2/c1-3-5-13-30-14-12-19-18-8-6-7-9-22(18)29-25(19)26(30)24-20(27)15-17(16-21(24)28)10-11-23(31)32-4-2/h3,6-11,15-16,26,29H,1,4-5,12-14H2,2H3/b11-10+/t26-/m1/s1.
What are the key properties of ethyl (E)-3-[4-[(1R)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoate?
ethyl (E)-3-[4-[(1R)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoate has a molecular weight of 436.50 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[(1R)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoate is sourced from PubChem (CID 138643029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).