2-[(4-fluoro-2-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(indole-1-carboxylic acid)

C34H28FN3O6 — CID 174585800

IUPAC2-[(4-fluoro-2-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(indole-1-carboxylic acid)
SMILESCOc1cc(F)ccc1CN1Cc2ccccc2C1=O.O=C(O)n1ccc2ccccc21.O=C(O)n1ccc2ccccc21
InChIInChI=1S/C16H14FNO2.2C9H7NO2/c1-20-15-8-13(17)7-6-12(15)10-18-9-11-4-2-3-5-14(11)16(18)19;2*11-9(12)10-6-5-7-3-1-2-4-8(7)10/h2-8H,9-10H2,1H3;2*1-6H,(H,11,12)
InChIKeyMKCFLXISCQEBRU-UHFFFAOYSA-N
MW593.61 g/mol
LogP7.33
Rot. Bonds3

About 2-[(4-fluoro-2-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(indole-1-carboxylic acid)

2-[(4-fluoro-2-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(indole-1-carboxylic acid) (PubChem CID 174585800) has the molecular formula C34H28FN3O6 and a molecular weight of 593.61 g/mol. Its IUPAC name is 2-[(4-fluoro-2-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(indole-1-carboxylic acid).

Molecular Properties

Compound Name2-[(4-fluoro-2-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(indole-1-carboxylic acid)
PubChem CID174585800
Molecular FormulaC34H28FN3O6
Molecular Weight593.61 g/mol
Exact Mass593.20
IUPAC Name2-[(4-fluoro-2-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(indole-1-carboxylic acid)
SMILESCOc1cc(F)ccc1CN1Cc2ccccc2C1=O.O=C(O)n1ccc2ccccc21.O=C(O)n1ccc2ccccc21
InChIInChI=1S/C16H14FNO2.2C9H7NO2/c1-20-15-8-13(17)7-6-12(15)10-18-9-11-4-2-3-5-14(11)16(18)19;2*11-9(12)10-6-5-7-3-1-2-4-8(7)10/h2-8H,9-10H2,1H3;2*1-6H,(H,11,12)
InChIKeyMKCFLXISCQEBRU-UHFFFAOYSA-N
XLogP7.33
TPSA114.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.61
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-2-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(indole-1-carboxylic acid)?
The IUPAC name of 2-[(4-fluoro-2-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(indole-1-carboxylic acid) (CID 174585800) is 2-[(4-fluoro-2-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(indole-1-carboxylic acid).
What is the SMILES notation for 2-[(4-fluoro-2-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(indole-1-carboxylic acid)?
The canonical SMILES for 2-[(4-fluoro-2-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(indole-1-carboxylic acid) is COc1cc(F)ccc1CN1Cc2ccccc2C1=O.O=C(O)n1ccc2ccccc21.O=C(O)n1ccc2ccccc21.
What is the InChIKey of 2-[(4-fluoro-2-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(indole-1-carboxylic acid)?
The InChIKey is MKCFLXISCQEBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO2.2C9H7NO2/c1-20-15-8-13(17)7-6-12(15)10-18-9-11-4-2-3-5-14(11)16(18)19;2*11-9(12)10-6-5-7-3-1-2-4-8(7)10/h2-8H,9-10H2,1H3;2*1-6H,(H,11,12).
What are the key properties of 2-[(4-fluoro-2-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(indole-1-carboxylic acid)?
2-[(4-fluoro-2-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(indole-1-carboxylic acid) has a molecular weight of 593.61 g/mol, XLogP of 7.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-2-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(indole-1-carboxylic acid) is sourced from PubChem (CID 174585800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).