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

C27H19ClFN3O4 — CID 59434796

IUPAC7-[(4-chloroquinolin-3-yl)methyl]-5-fluoro-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(c(F)cc2n1Cc1cnc2ccccc2c1Cl)CCCO3
InChIInChI=1S/C27H19ClFN3O4/c28-23-14(12-31-19-8-2-1-5-16(19)23)13-32-20-11-18(29)15-7-4-10-36-25(15)22(20)21(24(32)27(34)35)17-6-3-9-30-26(17)33/h1-3,5-6,8-9,11-12H,4,7,10,13H2,(H,30,33)(H,34,35)
InChIKeyXTWQUEXWOFAZTG-UHFFFAOYSA-N
MW503.92 g/mol
LogP5.41
Rot. Bonds4

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

7-[(4-chloroquinolin-3-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid (PubChem CID 59434796) has the molecular formula C27H19ClFN3O4 and a molecular weight of 503.92 g/mol. Its IUPAC name is 7-[(4-chloroquinolin-3-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid.

Molecular Properties

Compound Name7-[(4-chloroquinolin-3-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid
PubChem CID59434796
Molecular FormulaC27H19ClFN3O4
Molecular Weight503.92 g/mol
Exact Mass503.10
IUPAC Name7-[(4-chloroquinolin-3-yl)methyl]-5-fluoro-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(c(F)cc2n1Cc1cnc2ccccc2c1Cl)CCCO3
InChIInChI=1S/C27H19ClFN3O4/c28-23-14(12-31-19-8-2-1-5-16(19)23)13-32-20-11-18(29)15-7-4-10-36-25(15)22(20)21(24(32)27(34)35)17-6-3-9-30-26(17)33/h1-3,5-6,8-9,11-12H,4,7,10,13H2,(H,30,33)(H,34,35)
InChIKeyXTWQUEXWOFAZTG-UHFFFAOYSA-N
XLogP5.41
TPSA97.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.92
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chloroquinolin-3-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid?
The IUPAC name of 7-[(4-chloroquinolin-3-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid (CID 59434796) is 7-[(4-chloroquinolin-3-yl)methyl]-5-fluoro-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-[(4-chloroquinolin-3-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid?
The canonical SMILES for 7-[(4-chloroquinolin-3-yl)methyl]-5-fluoro-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(c(F)cc2n1Cc1cnc2ccccc2c1Cl)CCCO3.
What is the InChIKey of 7-[(4-chloroquinolin-3-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid?
The InChIKey is XTWQUEXWOFAZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClFN3O4/c28-23-14(12-31-19-8-2-1-5-16(19)23)13-32-20-11-18(29)15-7-4-10-36-25(15)22(20)21(24(32)27(34)35)17-6-3-9-30-26(17)33/h1-3,5-6,8-9,11-12H,4,7,10,13H2,(H,30,33)(H,34,35).
What are the key properties of 7-[(4-chloroquinolin-3-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid?
7-[(4-chloroquinolin-3-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid has a molecular weight of 503.92 g/mol, XLogP of 5.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chloroquinolin-3-yl)methyl]-5-fluoro-9-(2-oxo-1H-pyridin-3-yl)-3,4-dihydro-2H-pyrano[2,3-e]indole-8-carboxylic acid is sourced from PubChem (CID 59434796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).