ethane;2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]acetic acid

C23H23FN2O3 — CID 143809704

IUPACethane;2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]acetic acid
SMILESCC.CN1Cc2c(cc3ncc(Cc4ccc(F)cc4)cc3c2CC(=O)O)C1=O
InChIInChI=1S/C21H17FN2O3.C2H6/c1-24-11-18-15(9-20(25)26)16-7-13(6-12-2-4-14(22)5-3-12)10-23-19(16)8-17(18)21(24)27;1-2/h2-5,7-8,10H,6,9,11H2,1H3,(H,25,26);1-2H3
InChIKeyRPWRZGRWEGRZBK-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.20
Rot. Bonds4

About ethane;2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]acetic acid

ethane;2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]acetic acid (PubChem CID 143809704) has the molecular formula C23H23FN2O3 and a molecular weight of 394.45 g/mol. Its IUPAC name is ethane;2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]acetic acid.

Molecular Properties

Compound Nameethane;2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]acetic acid
PubChem CID143809704
Molecular FormulaC23H23FN2O3
Molecular Weight394.45 g/mol
Exact Mass394.17
IUPAC Nameethane;2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]acetic acid
SMILESCC.CN1Cc2c(cc3ncc(Cc4ccc(F)cc4)cc3c2CC(=O)O)C1=O
InChIInChI=1S/C21H17FN2O3.C2H6/c1-24-11-18-15(9-20(25)26)16-7-13(6-12-2-4-14(22)5-3-12)10-23-19(16)8-17(18)21(24)27;1-2/h2-5,7-8,10H,6,9,11H2,1H3,(H,25,26);1-2H3
InChIKeyRPWRZGRWEGRZBK-UHFFFAOYSA-N
XLogP4.20
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]acetic acid?
The IUPAC name of ethane;2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]acetic acid (CID 143809704) is ethane;2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]acetic acid.
What is the SMILES notation for ethane;2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]acetic acid?
The canonical SMILES for ethane;2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]acetic acid is CC.CN1Cc2c(cc3ncc(Cc4ccc(F)cc4)cc3c2CC(=O)O)C1=O.
What is the InChIKey of ethane;2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]acetic acid?
The InChIKey is RPWRZGRWEGRZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O3.C2H6/c1-24-11-18-15(9-20(25)26)16-7-13(6-12-2-4-14(22)5-3-12)10-23-19(16)8-17(18)21(24)27;1-2/h2-5,7-8,10H,6,9,11H2,1H3,(H,25,26);1-2H3.
What are the key properties of ethane;2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]acetic acid?
ethane;2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]acetic acid has a molecular weight of 394.45 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]acetic acid is sourced from PubChem (CID 143809704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).