3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxylic acid

C25H20F2N2O3 — CID 59283339

IUPAC3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxylic acid
SMILESCOc1ncccc1-c1c(C(=O)O)n(Cc2cc(F)ccc2F)c2ccc3c(c12)CCC3
InChIInChI=1S/C25H20F2N2O3/c1-32-24-18(6-3-11-28-24)22-21-17-5-2-4-14(17)7-10-20(21)29(23(22)25(30)31)13-15-12-16(26)8-9-19(15)27/h3,6-12H,2,4-5,13H2,1H3,(H,30,31)
InChIKeyAMGARQRQPJRNEJ-UHFFFAOYSA-N
MW434.44 g/mol
LogP5.23
Rot. Bonds5

About 3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxylic acid

3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxylic acid (PubChem CID 59283339) has the molecular formula C25H20F2N2O3 and a molecular weight of 434.44 g/mol. Its IUPAC name is 3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxylic acid
PubChem CID59283339
Molecular FormulaC25H20F2N2O3
Molecular Weight434.44 g/mol
Exact Mass434.14
IUPAC Name3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxylic acid
SMILESCOc1ncccc1-c1c(C(=O)O)n(Cc2cc(F)ccc2F)c2ccc3c(c12)CCC3
InChIInChI=1S/C25H20F2N2O3/c1-32-24-18(6-3-11-28-24)22-21-17-5-2-4-14(17)7-10-20(21)29(23(22)25(30)31)13-15-12-16(26)8-9-19(15)27/h3,6-12H,2,4-5,13H2,1H3,(H,30,31)
InChIKeyAMGARQRQPJRNEJ-UHFFFAOYSA-N
XLogP5.23
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.44
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxylic acid?
The IUPAC name of 3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxylic acid (CID 59283339) is 3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxylic acid.
What is the SMILES notation for 3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxylic acid?
The canonical SMILES for 3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxylic acid is COc1ncccc1-c1c(C(=O)O)n(Cc2cc(F)ccc2F)c2ccc3c(c12)CCC3.
What is the InChIKey of 3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxylic acid?
The InChIKey is AMGARQRQPJRNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N2O3/c1-32-24-18(6-3-11-28-24)22-21-17-5-2-4-14(17)7-10-20(21)29(23(22)25(30)31)13-15-12-16(26)8-9-19(15)27/h3,6-12H,2,4-5,13H2,1H3,(H,30,31).
What are the key properties of 3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxylic acid?
3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxylic acid has a molecular weight of 434.44 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxylic acid is sourced from PubChem (CID 59283339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).