(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

C24H21F5N2O2 — CID 130330740

IUPAC(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
SMILESCC1Cc2c([nH]c3ccc(F)cc23)C(c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(F)F
InChIInChI=1S/C24H21F5N2O2/c1-12-7-16-15-10-14(25)4-5-19(15)30-22(16)23(31(12)11-24(2,28)29)21-17(26)8-13(9-18(21)27)3-6-20(32)33/h3-6,8-10,12,23,30H,7,11H2,1-2H3,(H,32,33)/b6-3+
InChIKeyOQKDEIVFDYQOAP-ZZXKWVIFSA-N
MW464.43 g/mol
LogP5.67
Rot. Bonds5

About (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

(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 (PubChem CID 130330740) has the molecular formula C24H21F5N2O2 and a molecular weight of 464.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130330740
Molecular FormulaC24H21F5N2O2
Molecular Weight464.43 g/mol
Exact Mass464.15
IUPAC Name(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
SMILESCC1Cc2c([nH]c3ccc(F)cc23)C(c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(F)F
InChIInChI=1S/C24H21F5N2O2/c1-12-7-16-15-10-14(25)4-5-19(15)30-22(16)23(31(12)11-24(2,28)29)21-17(26)8-13(9-18(21)27)3-6-20(32)33/h3-6,8-10,12,23,30H,7,11H2,1-2H3,(H,32,33)/b6-3+
InChIKeyOQKDEIVFDYQOAP-ZZXKWVIFSA-N
XLogP5.67
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.43
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1Cc2c([nH]c3ccc(F)cc23)C(c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(F)F.
What is the InChIKey of (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?
The InChIKey is OQKDEIVFDYQOAP-ZZXKWVIFSA-N. The full InChI is InChI=1S/C24H21F5N2O2/c1-12-7-16-15-10-14(25)4-5-19(15)30-22(16)23(31(12)11-24(2,28)29)21-17(26)8-13(9-18(21)27)3-6-20(32)33/h3-6,8-10,12,23,30H,7,11H2,1-2H3,(H,32,33)/b6-3+.
What are the key properties of (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?
(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 has a molecular weight of 464.43 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 130330740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).