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

C27H16ClFN2O4 — CID 58371618

IUPAC6-[(6-chloroquinolin-7-yl)methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid
SMILESO=C1CC=CC=C1c1c(C(=O)O)n(Cc2cc3ncccc3cc2Cl)c2cc(F)c3ccoc3c12
InChIInChI=1S/C27H16ClFN2O4/c28-18-10-14-4-3-8-30-20(14)11-15(18)13-31-21-12-19(29)16-7-9-35-26(16)24(21)23(25(31)27(33)34)17-5-1-2-6-22(17)32/h1-5,7-12H,6,13H2,(H,33,34)
InChIKeyHUFJFBOAJSFCDE-UHFFFAOYSA-N
MW486.89 g/mol
LogP6.39
Rot. Bonds4

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

6-[(6-chloroquinolin-7-yl)methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid (PubChem CID 58371618) has the molecular formula C27H16ClFN2O4 and a molecular weight of 486.89 g/mol. Its IUPAC name is 6-[(6-chloroquinolin-7-yl)methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid.

Molecular Properties

Compound Name6-[(6-chloroquinolin-7-yl)methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid
PubChem CID58371618
Molecular FormulaC27H16ClFN2O4
Molecular Weight486.89 g/mol
Exact Mass486.08
IUPAC Name6-[(6-chloroquinolin-7-yl)methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid
SMILESO=C1CC=CC=C1c1c(C(=O)O)n(Cc2cc3ncccc3cc2Cl)c2cc(F)c3ccoc3c12
InChIInChI=1S/C27H16ClFN2O4/c28-18-10-14-4-3-8-30-20(14)11-15(18)13-31-21-12-19(29)16-7-9-35-26(16)24(21)23(25(31)27(33)34)17-5-1-2-6-22(17)32/h1-5,7-12H,6,13H2,(H,33,34)
InChIKeyHUFJFBOAJSFCDE-UHFFFAOYSA-N
XLogP6.39
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.89
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(6-chloroquinolin-7-yl)methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid?
The IUPAC name of 6-[(6-chloroquinolin-7-yl)methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid (CID 58371618) is 6-[(6-chloroquinolin-7-yl)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-[(6-chloroquinolin-7-yl)methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid?
The canonical SMILES for 6-[(6-chloroquinolin-7-yl)methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid is O=C1CC=CC=C1c1c(C(=O)O)n(Cc2cc3ncccc3cc2Cl)c2cc(F)c3ccoc3c12.
What is the InChIKey of 6-[(6-chloroquinolin-7-yl)methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid?
The InChIKey is HUFJFBOAJSFCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16ClFN2O4/c28-18-10-14-4-3-8-30-20(14)11-15(18)13-31-21-12-19(29)16-7-9-35-26(16)24(21)23(25(31)27(33)34)17-5-1-2-6-22(17)32/h1-5,7-12H,6,13H2,(H,33,34).
What are the key properties of 6-[(6-chloroquinolin-7-yl)methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid?
6-[(6-chloroquinolin-7-yl)methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid has a molecular weight of 486.89 g/mol, XLogP of 6.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-chloroquinolin-7-yl)methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid is sourced from PubChem (CID 58371618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).