acetic acid;7-[1-[[3-(aminomethyl)phenyl]methyl]indol-3-yl]-1,5-dihydropyrazolo[3,4-g]quinoxalin-6-one

C27H24N6O3 — CID 18418969

IUPACacetic acid;7-[1-[[3-(aminomethyl)phenyl]methyl]indol-3-yl]-1,5-dihydropyrazolo[3,4-g]quinoxalin-6-one
SMILESCC(=O)O.NCc1cccc(Cn2cc(-c3nc4cc5[nH]ncc5cc4[nH]c3=O)c3ccccc32)c1
InChIInChI=1S/C25H20N6O.C2H4O2/c26-11-15-4-3-5-16(8-15)13-31-14-19(18-6-1-2-7-23(18)31)24-25(32)29-21-9-17-12-27-30-20(17)10-22(21)28-24;1-2(3)4/h1-10,12,14H,11,13,26H2,(H,27,30)(H,29,32);1H3,(H,3,4)
InChIKeyDWJHHAHRFIQQLA-UHFFFAOYSA-N
MW480.53 g/mol
LogP4.02
Rot. Bonds4

About acetic acid;7-[1-[[3-(aminomethyl)phenyl]methyl]indol-3-yl]-1,5-dihydropyrazolo[3,4-g]quinoxalin-6-one

acetic acid;7-[1-[[3-(aminomethyl)phenyl]methyl]indol-3-yl]-1,5-dihydropyrazolo[3,4-g]quinoxalin-6-one (PubChem CID 18418969) has the molecular formula C27H24N6O3 and a molecular weight of 480.53 g/mol. Its IUPAC name is acetic acid;7-[1-[[3-(aminomethyl)phenyl]methyl]indol-3-yl]-1,5-dihydropyrazolo[3,4-g]quinoxalin-6-one.

Molecular Properties

Compound Nameacetic acid;7-[1-[[3-(aminomethyl)phenyl]methyl]indol-3-yl]-1,5-dihydropyrazolo[3,4-g]quinoxalin-6-one
PubChem CID18418969
Molecular FormulaC27H24N6O3
Molecular Weight480.53 g/mol
Exact Mass480.19
IUPAC Nameacetic acid;7-[1-[[3-(aminomethyl)phenyl]methyl]indol-3-yl]-1,5-dihydropyrazolo[3,4-g]quinoxalin-6-one
SMILESCC(=O)O.NCc1cccc(Cn2cc(-c3nc4cc5[nH]ncc5cc4[nH]c3=O)c3ccccc32)c1
InChIInChI=1S/C25H20N6O.C2H4O2/c26-11-15-4-3-5-16(8-15)13-31-14-19(18-6-1-2-7-23(18)31)24-25(32)29-21-9-17-12-27-30-20(17)10-22(21)28-24;1-2(3)4/h1-10,12,14H,11,13,26H2,(H,27,30)(H,29,32);1H3,(H,3,4)
InChIKeyDWJHHAHRFIQQLA-UHFFFAOYSA-N
XLogP4.02
TPSA142.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of acetic acid;7-[1-[[3-(aminomethyl)phenyl]methyl]indol-3-yl]-1,5-dihydropyrazolo[3,4-g]quinoxalin-6-one?
The IUPAC name of acetic acid;7-[1-[[3-(aminomethyl)phenyl]methyl]indol-3-yl]-1,5-dihydropyrazolo[3,4-g]quinoxalin-6-one (CID 18418969) is acetic acid;7-[1-[[3-(aminomethyl)phenyl]methyl]indol-3-yl]-1,5-dihydropyrazolo[3,4-g]quinoxalin-6-one.
What is the SMILES notation for acetic acid;7-[1-[[3-(aminomethyl)phenyl]methyl]indol-3-yl]-1,5-dihydropyrazolo[3,4-g]quinoxalin-6-one?
The canonical SMILES for acetic acid;7-[1-[[3-(aminomethyl)phenyl]methyl]indol-3-yl]-1,5-dihydropyrazolo[3,4-g]quinoxalin-6-one is CC(=O)O.NCc1cccc(Cn2cc(-c3nc4cc5[nH]ncc5cc4[nH]c3=O)c3ccccc32)c1.
What is the InChIKey of acetic acid;7-[1-[[3-(aminomethyl)phenyl]methyl]indol-3-yl]-1,5-dihydropyrazolo[3,4-g]quinoxalin-6-one?
The InChIKey is DWJHHAHRFIQQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O.C2H4O2/c26-11-15-4-3-5-16(8-15)13-31-14-19(18-6-1-2-7-23(18)31)24-25(32)29-21-9-17-12-27-30-20(17)10-22(21)28-24;1-2(3)4/h1-10,12,14H,11,13,26H2,(H,27,30)(H,29,32);1H3,(H,3,4).
What are the key properties of acetic acid;7-[1-[[3-(aminomethyl)phenyl]methyl]indol-3-yl]-1,5-dihydropyrazolo[3,4-g]quinoxalin-6-one?
acetic acid;7-[1-[[3-(aminomethyl)phenyl]methyl]indol-3-yl]-1,5-dihydropyrazolo[3,4-g]quinoxalin-6-one has a molecular weight of 480.53 g/mol, XLogP of 4.02, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;7-[1-[[3-(aminomethyl)phenyl]methyl]indol-3-yl]-1,5-dihydropyrazolo[3,4-g]quinoxalin-6-one is sourced from PubChem (CID 18418969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).