6-[(5-chloro-2-methoxy-4-pyridinyl)methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid

C24H16ClFN2O5 — CID 58371565

IUPAC6-[(5-chloro-2-methoxy-4-pyridinyl)methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid
SMILESCOc1cc(Cn2c(C(=O)O)c(C3=CC=CCC3=O)c3c4occc4c(F)cc32)c(Cl)cn1
InChIInChI=1S/C24H16ClFN2O5/c1-32-19-8-12(15(25)10-27-19)11-28-17-9-16(26)13-6-7-33-23(13)21(17)20(22(28)24(30)31)14-4-2-3-5-18(14)29/h2-4,6-10H,5,11H2,1H3,(H,30,31)
InChIKeyJOBYMPZXLXENKQ-UHFFFAOYSA-N
MW466.85 g/mol
LogP5.24
Rot. Bonds5

About 6-[(5-chloro-2-methoxy-4-pyridinyl)methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid

6-[(5-chloro-2-methoxy-4-pyridinyl)methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid (PubChem CID 58371565) has the molecular formula C24H16ClFN2O5 and a molecular weight of 466.85 g/mol. Its IUPAC name is 6-[(5-chloro-2-methoxy-4-pyridinyl)methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid.

Molecular Properties

Compound Name6-[(5-chloro-2-methoxy-4-pyridinyl)methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid
PubChem CID58371565
Molecular FormulaC24H16ClFN2O5
Molecular Weight466.85 g/mol
Exact Mass466.07
IUPAC Name6-[(5-chloro-2-methoxy-4-pyridinyl)methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid
SMILESCOc1cc(Cn2c(C(=O)O)c(C3=CC=CCC3=O)c3c4occc4c(F)cc32)c(Cl)cn1
InChIInChI=1S/C24H16ClFN2O5/c1-32-19-8-12(15(25)10-27-19)11-28-17-9-16(26)13-6-7-33-23(13)21(17)20(22(28)24(30)31)14-4-2-3-5-18(14)29/h2-4,6-10H,5,11H2,1H3,(H,30,31)
InChIKeyJOBYMPZXLXENKQ-UHFFFAOYSA-N
XLogP5.24
TPSA94.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.85
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[(5-chloro-2-methoxy-4-pyridinyl)methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-chloro-2-methoxy-4-pyridinyl)methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid?
The IUPAC name of 6-[(5-chloro-2-methoxy-4-pyridinyl)methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid (CID 58371565) is 6-[(5-chloro-2-methoxy-4-pyridinyl)methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid.
What is the SMILES notation for 6-[(5-chloro-2-methoxy-4-pyridinyl)methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid?
The canonical SMILES for 6-[(5-chloro-2-methoxy-4-pyridinyl)methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid is COc1cc(Cn2c(C(=O)O)c(C3=CC=CCC3=O)c3c4occc4c(F)cc32)c(Cl)cn1.
What is the InChIKey of 6-[(5-chloro-2-methoxy-4-pyridinyl)methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid?
The InChIKey is JOBYMPZXLXENKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClFN2O5/c1-32-19-8-12(15(25)10-27-19)11-28-17-9-16(26)13-6-7-33-23(13)21(17)20(22(28)24(30)31)14-4-2-3-5-18(14)29/h2-4,6-10H,5,11H2,1H3,(H,30,31).
What are the key properties of 6-[(5-chloro-2-methoxy-4-pyridinyl)methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid?
6-[(5-chloro-2-methoxy-4-pyridinyl)methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid has a molecular weight of 466.85 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-chloro-2-methoxy-4-pyridinyl)methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid is sourced from PubChem (CID 58371565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).