(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

C26H26F2N2O3 — CID 131979133

IUPAC(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
SMILESCCC1Cc2c([nH]c3ccccc23)C(c2c(F)cc(/C=C/C(=O)O)cc2F)N1C1CCOC1
InChIInChI=1S/C26H26F2N2O3/c1-2-16-13-19-18-5-3-4-6-22(18)29-25(19)26(30(16)17-9-10-33-14-17)24-20(27)11-15(12-21(24)28)7-8-23(31)32/h3-8,11-12,16-17,26,29H,2,9-10,13-14H2,1H3,(H,31,32)/b8-7+
InChIKeyNFNBXIDRCPCPMO-BQYQJAHWSA-N
MW452.50 g/mol
LogP5.06
Rot. Bonds5

About (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

(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 (PubChem CID 131979133) has the molecular formula C26H26F2N2O3 and a molecular weight of 452.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131979133
Molecular FormulaC26H26F2N2O3
Molecular Weight452.50 g/mol
Exact Mass452.19
IUPAC Name(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
SMILESCCC1Cc2c([nH]c3ccccc23)C(c2c(F)cc(/C=C/C(=O)O)cc2F)N1C1CCOC1
InChIInChI=1S/C26H26F2N2O3/c1-2-16-13-19-18-5-3-4-6-22(18)29-25(19)26(30(16)17-9-10-33-14-17)24-20(27)11-15(12-21(24)28)7-8-23(31)32/h3-8,11-12,16-17,26,29H,2,9-10,13-14H2,1H3,(H,31,32)/b8-7+
InChIKeyNFNBXIDRCPCPMO-BQYQJAHWSA-N
XLogP5.06
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.50
LogP ≤ 55.06
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-[3-ethyl-2-(oxolan-3-yl)-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-[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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC1Cc2c([nH]c3ccccc23)C(c2c(F)cc(/C=C/C(=O)O)cc2F)N1C1CCOC1.
What is the InChIKey of (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?
The InChIKey is NFNBXIDRCPCPMO-BQYQJAHWSA-N. The full InChI is InChI=1S/C26H26F2N2O3/c1-2-16-13-19-18-5-3-4-6-22(18)29-25(19)26(30(16)17-9-10-33-14-17)24-20(27)11-15(12-21(24)28)7-8-23(31)32/h3-8,11-12,16-17,26,29H,2,9-10,13-14H2,1H3,(H,31,32)/b8-7+.
What are the key properties of (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?
(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 has a molecular weight of 452.50 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 131979133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).