acetic acid;8-[1-[[4-(aminomethyl)phenyl]methyl]indol-3-yl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoxalin-7-one

C28H26N4O5 — CID 18419346

IUPACacetic acid;8-[1-[[4-(aminomethyl)phenyl]methyl]indol-3-yl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoxalin-7-one
SMILESCC(=O)O.NCc1ccc(Cn2cc(-c3nc4cc5c(cc4[nH]c3=O)OCCO5)c3ccccc32)cc1
InChIInChI=1S/C26H22N4O3.C2H4O2/c27-13-16-5-7-17(8-6-16)14-30-15-19(18-3-1-2-4-22(18)30)25-26(31)29-21-12-24-23(11-20(21)28-25)32-9-10-33-24;1-2(3)4/h1-8,11-12,15H,9-10,13-14,27H2,(H,29,31);1H3,(H,3,4)
InChIKeyASYBTUOZVLMABE-UHFFFAOYSA-N
MW498.54 g/mol
LogP3.91
Rot. Bonds4

About acetic acid;8-[1-[[4-(aminomethyl)phenyl]methyl]indol-3-yl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoxalin-7-one

acetic acid;8-[1-[[4-(aminomethyl)phenyl]methyl]indol-3-yl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoxalin-7-one (PubChem CID 18419346) has the molecular formula C28H26N4O5 and a molecular weight of 498.54 g/mol. Its IUPAC name is acetic acid;8-[1-[[4-(aminomethyl)phenyl]methyl]indol-3-yl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoxalin-7-one.

Molecular Properties

Compound Nameacetic acid;8-[1-[[4-(aminomethyl)phenyl]methyl]indol-3-yl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoxalin-7-one
PubChem CID18419346
Molecular FormulaC28H26N4O5
Molecular Weight498.54 g/mol
Exact Mass498.19
IUPAC Nameacetic acid;8-[1-[[4-(aminomethyl)phenyl]methyl]indol-3-yl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoxalin-7-one
SMILESCC(=O)O.NCc1ccc(Cn2cc(-c3nc4cc5c(cc4[nH]c3=O)OCCO5)c3ccccc32)cc1
InChIInChI=1S/C26H22N4O3.C2H4O2/c27-13-16-5-7-17(8-6-16)14-30-15-19(18-3-1-2-4-22(18)30)25-26(31)29-21-12-24-23(11-20(21)28-25)32-9-10-33-24;1-2(3)4/h1-8,11-12,15H,9-10,13-14,27H2,(H,29,31);1H3,(H,3,4)
InChIKeyASYBTUOZVLMABE-UHFFFAOYSA-N
XLogP3.91
TPSA132.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of acetic acid;8-[1-[[4-(aminomethyl)phenyl]methyl]indol-3-yl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoxalin-7-one?
The IUPAC name of acetic acid;8-[1-[[4-(aminomethyl)phenyl]methyl]indol-3-yl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoxalin-7-one (CID 18419346) is acetic acid;8-[1-[[4-(aminomethyl)phenyl]methyl]indol-3-yl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoxalin-7-one.
What is the SMILES notation for acetic acid;8-[1-[[4-(aminomethyl)phenyl]methyl]indol-3-yl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoxalin-7-one?
The canonical SMILES for acetic acid;8-[1-[[4-(aminomethyl)phenyl]methyl]indol-3-yl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoxalin-7-one is CC(=O)O.NCc1ccc(Cn2cc(-c3nc4cc5c(cc4[nH]c3=O)OCCO5)c3ccccc32)cc1.
What is the InChIKey of acetic acid;8-[1-[[4-(aminomethyl)phenyl]methyl]indol-3-yl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoxalin-7-one?
The InChIKey is ASYBTUOZVLMABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3.C2H4O2/c27-13-16-5-7-17(8-6-16)14-30-15-19(18-3-1-2-4-22(18)30)25-26(31)29-21-12-24-23(11-20(21)28-25)32-9-10-33-24;1-2(3)4/h1-8,11-12,15H,9-10,13-14,27H2,(H,29,31);1H3,(H,3,4).
What are the key properties of acetic acid;8-[1-[[4-(aminomethyl)phenyl]methyl]indol-3-yl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoxalin-7-one?
acetic acid;8-[1-[[4-(aminomethyl)phenyl]methyl]indol-3-yl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoxalin-7-one has a molecular weight of 498.54 g/mol, XLogP of 3.91, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;8-[1-[[4-(aminomethyl)phenyl]methyl]indol-3-yl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoxalin-7-one is sourced from PubChem (CID 18419346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).