7-[(2,5-difluorophenyl)methyl]-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid

C24H18F2N2O4 — CID 25109153

IUPAC7-[(2,5-difluorophenyl)methyl]-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid
SMILESO=C(O)c1c(-c2ccc[nH]c2=O)c2c3c(ccc2n1Cc1cc(F)ccc1F)CCCO3
InChIInChI=1S/C24H18F2N2O4/c25-15-6-7-17(26)14(11-15)12-28-18-8-5-13-3-2-10-32-22(13)20(18)19(21(28)24(30)31)16-4-1-9-27-23(16)29/h1,4-9,11H,2-3,10,12H2,(H,27,29)(H,30,31)
InChIKeyJADKGCRWNQHUKS-UHFFFAOYSA-N
MW436.41 g/mol
LogP4.35
Rot. Bonds4

About 7-[(2,5-difluorophenyl)methyl]-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid

7-[(2,5-difluorophenyl)methyl]-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid (PubChem CID 25109153) has the molecular formula C24H18F2N2O4 and a molecular weight of 436.41 g/mol. Its IUPAC name is 7-[(2,5-difluorophenyl)methyl]-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid.

Molecular Properties

Compound Name7-[(2,5-difluorophenyl)methyl]-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid
PubChem CID25109153
Molecular FormulaC24H18F2N2O4
Molecular Weight436.41 g/mol
Exact Mass436.12
IUPAC Name7-[(2,5-difluorophenyl)methyl]-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid
SMILESO=C(O)c1c(-c2ccc[nH]c2=O)c2c3c(ccc2n1Cc1cc(F)ccc1F)CCCO3
InChIInChI=1S/C24H18F2N2O4/c25-15-6-7-17(26)14(11-15)12-28-18-8-5-13-3-2-10-32-22(13)20(18)19(21(28)24(30)31)16-4-1-9-27-23(16)29/h1,4-9,11H,2-3,10,12H2,(H,27,29)(H,30,31)
InChIKeyJADKGCRWNQHUKS-UHFFFAOYSA-N
XLogP4.35
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(2,5-difluorophenyl)methyl]-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid?
The IUPAC name of 7-[(2,5-difluorophenyl)methyl]-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid (CID 25109153) is 7-[(2,5-difluorophenyl)methyl]-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid.
What is the SMILES notation for 7-[(2,5-difluorophenyl)methyl]-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid?
The canonical SMILES for 7-[(2,5-difluorophenyl)methyl]-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid is O=C(O)c1c(-c2ccc[nH]c2=O)c2c3c(ccc2n1Cc1cc(F)ccc1F)CCCO3.
What is the InChIKey of 7-[(2,5-difluorophenyl)methyl]-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid?
The InChIKey is JADKGCRWNQHUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N2O4/c25-15-6-7-17(26)14(11-15)12-28-18-8-5-13-3-2-10-32-22(13)20(18)19(21(28)24(30)31)16-4-1-9-27-23(16)29/h1,4-9,11H,2-3,10,12H2,(H,27,29)(H,30,31).
What are the key properties of 7-[(2,5-difluorophenyl)methyl]-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid?
7-[(2,5-difluorophenyl)methyl]-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid has a molecular weight of 436.41 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,5-difluorophenyl)methyl]-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid is sourced from PubChem (CID 25109153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).