(E)-3-[3,5-difluoro-4-[3-methyl-2-(oxolan-3-yl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid

C26H25F2NO3 — CID 157258885

IUPAC(E)-3-[3,5-difluoro-4-[3-methyl-2-(oxolan-3-yl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid
SMILESCC1CC2=C(Cc3ccccc32)C(c2c(F)cc(/C=C/C(=O)O)cc2F)N1C1CCOC1
InChIInChI=1S/C26H25F2NO3/c1-15-10-20-19-5-3-2-4-17(19)13-21(20)26(29(15)18-8-9-32-14-18)25-22(27)11-16(12-23(25)28)6-7-24(30)31/h2-7,11-12,15,18,26H,8-10,13-14H2,1H3,(H,30,31)/b7-6+
InChIKeyAXFKQIGDNZNRAH-VOTSOKGWSA-N
MW437.49 g/mol
LogP5.00
Rot. Bonds4

About (E)-3-[3,5-difluoro-4-[3-methyl-2-(oxolan-3-yl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid

(E)-3-[3,5-difluoro-4-[3-methyl-2-(oxolan-3-yl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid (PubChem CID 157258885) has the molecular formula C26H25F2NO3 and a molecular weight of 437.49 g/mol. Its IUPAC name is (E)-3-[3,5-difluoro-4-[3-methyl-2-(oxolan-3-yl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,5-difluoro-4-[3-methyl-2-(oxolan-3-yl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid
PubChem CID157258885
Molecular FormulaC26H25F2NO3
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Name(E)-3-[3,5-difluoro-4-[3-methyl-2-(oxolan-3-yl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid
SMILESCC1CC2=C(Cc3ccccc32)C(c2c(F)cc(/C=C/C(=O)O)cc2F)N1C1CCOC1
InChIInChI=1S/C26H25F2NO3/c1-15-10-20-19-5-3-2-4-17(19)13-21(20)26(29(15)18-8-9-32-14-18)25-22(27)11-16(12-23(25)28)6-7-24(30)31/h2-7,11-12,15,18,26H,8-10,13-14H2,1H3,(H,30,31)/b7-6+
InChIKeyAXFKQIGDNZNRAH-VOTSOKGWSA-N
XLogP5.00
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[3,5-difluoro-4-[3-methyl-2-(oxolan-3-yl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

CID 145378155
CID 145378155
CID 145378157
CID 145378157
CID 145378193
CID 145378193
CID 146735061
CID 146735061
CID 146895632
CID 146895632
CID 147028993
CID 147028993
CID 147296181
CID 147296181
CID 147296182
CID 147296182
CID 147371868
CID 147371868
CID 147412823
CID 147412823
CID 147617801
CID 147617801
CID 148118548
CID 148118548

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-difluoro-4-[3-methyl-2-(oxolan-3-yl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,5-difluoro-4-[3-methyl-2-(oxolan-3-yl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid (CID 157258885) is (E)-3-[3,5-difluoro-4-[3-methyl-2-(oxolan-3-yl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,5-difluoro-4-[3-methyl-2-(oxolan-3-yl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,5-difluoro-4-[3-methyl-2-(oxolan-3-yl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid is CC1CC2=C(Cc3ccccc32)C(c2c(F)cc(/C=C/C(=O)O)cc2F)N1C1CCOC1.
What is the InChIKey of (E)-3-[3,5-difluoro-4-[3-methyl-2-(oxolan-3-yl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid?
The InChIKey is AXFKQIGDNZNRAH-VOTSOKGWSA-N. The full InChI is InChI=1S/C26H25F2NO3/c1-15-10-20-19-5-3-2-4-17(19)13-21(20)26(29(15)18-8-9-32-14-18)25-22(27)11-16(12-23(25)28)6-7-24(30)31/h2-7,11-12,15,18,26H,8-10,13-14H2,1H3,(H,30,31)/b7-6+.
What are the key properties of (E)-3-[3,5-difluoro-4-[3-methyl-2-(oxolan-3-yl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid?
(E)-3-[3,5-difluoro-4-[3-methyl-2-(oxolan-3-yl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid has a molecular weight of 437.49 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-difluoro-4-[3-methyl-2-(oxolan-3-yl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 157258885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).