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2-[1-[[5-chloro-6-(cyclopropylmethoxy)-1H-indol-2-yl]methyl]-4-oxocinnolin-3-yl]acetic acid

C23H20ClN3O4 — CID 152700857

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[1-[[5-chloro-6-(cyclopropylmethoxy)-1H-indol-2-yl]methyl]-4-oxocinnolin-3-yl]acetic acid
SMILESO=C(O)Cc1nn(Cc2cc3cc(Cl)c(OCC4CC4)cc3[nH]2)c2ccccc2c1=O
InChIInChI=1S/C23H20ClN3O4/c24-17-8-14-7-15(25-18(14)9-21(17)31-12-13-5-6-13)11-27-20-4-2-1-3-16(20)23(30)19(26-27)10-22(28)29/h1-4,7-9,13,25H,5-6,10-12H2,(H,28,29)
InChIKeyZRNWEXHEWBTOTE-UHFFFAOYSA-N
MW437.88 g/mol
LogP4.00
Rot. Bonds7

About 2-[1-[[5-chloro-6-(cyclopropylmethoxy)-1H-indol-2-yl]methyl]-4-oxocinnolin-3-yl]acetic acid

2-[1-[[5-chloro-6-(cyclopropylmethoxy)-1H-indol-2-yl]methyl]-4-oxocinnolin-3-yl]acetic acid (PubChem CID 152700857) has the molecular formula C23H20ClN3O4 and a molecular weight of 437.88 g/mol. Its IUPAC name is 2-[1-[[5-chloro-6-(cyclopropylmethoxy)-1H-indol-2-yl]methyl]-4-oxocinnolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[5-chloro-6-(cyclopropylmethoxy)-1H-indol-2-yl]methyl]-4-oxocinnolin-3-yl]acetic acid
PubChem CID152700857
Molecular FormulaC23H20ClN3O4
Molecular Weight437.88 g/mol
Exact Mass437.11
IUPAC Name2-[1-[[5-chloro-6-(cyclopropylmethoxy)-1H-indol-2-yl]methyl]-4-oxocinnolin-3-yl]acetic acid
SMILESO=C(O)Cc1nn(Cc2cc3cc(Cl)c(OCC4CC4)cc3[nH]2)c2ccccc2c1=O
InChIInChI=1S/C23H20ClN3O4/c24-17-8-14-7-15(25-18(14)9-21(17)31-12-13-5-6-13)11-27-20-4-2-1-3-16(20)23(30)19(26-27)10-22(28)29/h1-4,7-9,13,25H,5-6,10-12H2,(H,28,29)
InChIKeyZRNWEXHEWBTOTE-UHFFFAOYSA-N
XLogP4.00
TPSA97.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.88
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-[[5-chloro-6-(cyclopropylmethoxy)-1H-indol-2-yl]methyl]-4-oxocinnolin-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-chloro-6-(cyclopropylmethoxy)-1H-indol-2-yl]methyl]-4-oxocinnolin-3-yl]acetic acid?
The IUPAC name of 2-[1-[[5-chloro-6-(cyclopropylmethoxy)-1H-indol-2-yl]methyl]-4-oxocinnolin-3-yl]acetic acid (CID 152700857) is 2-[1-[[5-chloro-6-(cyclopropylmethoxy)-1H-indol-2-yl]methyl]-4-oxocinnolin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[[5-chloro-6-(cyclopropylmethoxy)-1H-indol-2-yl]methyl]-4-oxocinnolin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[[5-chloro-6-(cyclopropylmethoxy)-1H-indol-2-yl]methyl]-4-oxocinnolin-3-yl]acetic acid is O=C(O)Cc1nn(Cc2cc3cc(Cl)c(OCC4CC4)cc3[nH]2)c2ccccc2c1=O.
What is the InChIKey of 2-[1-[[5-chloro-6-(cyclopropylmethoxy)-1H-indol-2-yl]methyl]-4-oxocinnolin-3-yl]acetic acid?
The InChIKey is ZRNWEXHEWBTOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O4/c24-17-8-14-7-15(25-18(14)9-21(17)31-12-13-5-6-13)11-27-20-4-2-1-3-16(20)23(30)19(26-27)10-22(28)29/h1-4,7-9,13,25H,5-6,10-12H2,(H,28,29).
What are the key properties of 2-[1-[[5-chloro-6-(cyclopropylmethoxy)-1H-indol-2-yl]methyl]-4-oxocinnolin-3-yl]acetic acid?
2-[1-[[5-chloro-6-(cyclopropylmethoxy)-1H-indol-2-yl]methyl]-4-oxocinnolin-3-yl]acetic acid has a molecular weight of 437.88 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[5-chloro-6-(cyclopropylmethoxy)-1H-indol-2-yl]methyl]-4-oxocinnolin-3-yl]acetic acid is sourced from PubChem (CID 152700857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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