acetic acid;9-[1-(4-aminobutyl)-2-benzylindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one

C31H32N4O5 — CID 18419095

IUPACacetic acid;9-[1-(4-aminobutyl)-2-benzylindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one
SMILESCC(=O)O.NCCCCn1c(Cc2ccccc2)c(-c2nc3c4c(ccc3[nH]c2=O)OCCO4)c2ccccc21
InChIInChI=1S/C29H28N4O3.C2H4O2/c30-14-6-7-15-33-22-11-5-4-10-20(22)25(23(33)18-19-8-2-1-3-9-19)27-29(34)31-21-12-13-24-28(26(21)32-27)36-17-16-35-24;1-2(3)4/h1-5,8-13H,6-7,14-18,30H2,(H,31,34);1H3,(H,3,4)
InChIKeyCGHVGHWLYZLMEK-UHFFFAOYSA-N
MW540.62 g/mol
LogP4.74
Rot. Bonds7

About acetic acid;9-[1-(4-aminobutyl)-2-benzylindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one

acetic acid;9-[1-(4-aminobutyl)-2-benzylindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one (PubChem CID 18419095) has the molecular formula C31H32N4O5 and a molecular weight of 540.62 g/mol. Its IUPAC name is acetic acid;9-[1-(4-aminobutyl)-2-benzylindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one.

Molecular Properties

Compound Nameacetic acid;9-[1-(4-aminobutyl)-2-benzylindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one
PubChem CID18419095
Molecular FormulaC31H32N4O5
Molecular Weight540.62 g/mol
Exact Mass540.24
IUPAC Nameacetic acid;9-[1-(4-aminobutyl)-2-benzylindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one
SMILESCC(=O)O.NCCCCn1c(Cc2ccccc2)c(-c2nc3c4c(ccc3[nH]c2=O)OCCO4)c2ccccc21
InChIInChI=1S/C29H28N4O3.C2H4O2/c30-14-6-7-15-33-22-11-5-4-10-20(22)25(23(33)18-19-8-2-1-3-9-19)27-29(34)31-21-12-13-24-28(26(21)32-27)36-17-16-35-24;1-2(3)4/h1-5,8-13H,6-7,14-18,30H2,(H,31,34);1H3,(H,3,4)
InChIKeyCGHVGHWLYZLMEK-UHFFFAOYSA-N
XLogP4.74
TPSA132.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;9-[1-(4-aminobutyl)-2-benzylindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one?
The IUPAC name of acetic acid;9-[1-(4-aminobutyl)-2-benzylindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one (CID 18419095) is acetic acid;9-[1-(4-aminobutyl)-2-benzylindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one.
What is the SMILES notation for acetic acid;9-[1-(4-aminobutyl)-2-benzylindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one?
The canonical SMILES for acetic acid;9-[1-(4-aminobutyl)-2-benzylindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one is CC(=O)O.NCCCCn1c(Cc2ccccc2)c(-c2nc3c4c(ccc3[nH]c2=O)OCCO4)c2ccccc21.
What is the InChIKey of acetic acid;9-[1-(4-aminobutyl)-2-benzylindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one?
The InChIKey is CGHVGHWLYZLMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3.C2H4O2/c30-14-6-7-15-33-22-11-5-4-10-20(22)25(23(33)18-19-8-2-1-3-9-19)27-29(34)31-21-12-13-24-28(26(21)32-27)36-17-16-35-24;1-2(3)4/h1-5,8-13H,6-7,14-18,30H2,(H,31,34);1H3,(H,3,4).
What are the key properties of acetic acid;9-[1-(4-aminobutyl)-2-benzylindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one?
acetic acid;9-[1-(4-aminobutyl)-2-benzylindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one has a molecular weight of 540.62 g/mol, XLogP of 4.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;9-[1-(4-aminobutyl)-2-benzylindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one is sourced from PubChem (CID 18419095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).