acetic acid;6-acetyl-2-[1-(4-aminobutyl)indol-3-yl]-7,8-dihydro-4H-pyrrolo[3,2-g]quinoxalin-3-one

C26H29N5O4 — CID 18419279

IUPACacetic acid;6-acetyl-2-[1-(4-aminobutyl)indol-3-yl]-7,8-dihydro-4H-pyrrolo[3,2-g]quinoxalin-3-one
SMILESCC(=O)N1CCc2cc3nc(-c4cn(CCCCN)c5ccccc45)c(=O)[nH]c3cc21.CC(=O)O
InChIInChI=1S/C24H25N5O2.C2H4O2/c1-15(30)29-11-8-16-12-19-20(13-22(16)29)27-24(31)23(26-19)18-14-28(10-5-4-9-25)21-7-3-2-6-17(18)21;1-2(3)4/h2-3,6-7,12-14H,4-5,8-11,25H2,1H3,(H,27,31);1H3,(H,3,4)
InChIKeyAUVYVJNOXCNSHK-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.28
Rot. Bonds5

About acetic acid;6-acetyl-2-[1-(4-aminobutyl)indol-3-yl]-7,8-dihydro-4H-pyrrolo[3,2-g]quinoxalin-3-one

acetic acid;6-acetyl-2-[1-(4-aminobutyl)indol-3-yl]-7,8-dihydro-4H-pyrrolo[3,2-g]quinoxalin-3-one (PubChem CID 18419279) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is acetic acid;6-acetyl-2-[1-(4-aminobutyl)indol-3-yl]-7,8-dihydro-4H-pyrrolo[3,2-g]quinoxalin-3-one.

Molecular Properties

Compound Nameacetic acid;6-acetyl-2-[1-(4-aminobutyl)indol-3-yl]-7,8-dihydro-4H-pyrrolo[3,2-g]quinoxalin-3-one
PubChem CID18419279
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC Nameacetic acid;6-acetyl-2-[1-(4-aminobutyl)indol-3-yl]-7,8-dihydro-4H-pyrrolo[3,2-g]quinoxalin-3-one
SMILESCC(=O)N1CCc2cc3nc(-c4cn(CCCCN)c5ccccc45)c(=O)[nH]c3cc21.CC(=O)O
InChIInChI=1S/C24H25N5O2.C2H4O2/c1-15(30)29-11-8-16-12-19-20(13-22(16)29)27-24(31)23(26-19)18-14-28(10-5-4-9-25)21-7-3-2-6-17(18)21;1-2(3)4/h2-3,6-7,12-14H,4-5,8-11,25H2,1H3,(H,27,31);1H3,(H,3,4)
InChIKeyAUVYVJNOXCNSHK-UHFFFAOYSA-N
XLogP3.28
TPSA134.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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;6-acetyl-2-[1-(4-aminobutyl)indol-3-yl]-7,8-dihydro-4H-pyrrolo[3,2-g]quinoxalin-3-one?
The IUPAC name of acetic acid;6-acetyl-2-[1-(4-aminobutyl)indol-3-yl]-7,8-dihydro-4H-pyrrolo[3,2-g]quinoxalin-3-one (CID 18419279) is acetic acid;6-acetyl-2-[1-(4-aminobutyl)indol-3-yl]-7,8-dihydro-4H-pyrrolo[3,2-g]quinoxalin-3-one.
What is the SMILES notation for acetic acid;6-acetyl-2-[1-(4-aminobutyl)indol-3-yl]-7,8-dihydro-4H-pyrrolo[3,2-g]quinoxalin-3-one?
The canonical SMILES for acetic acid;6-acetyl-2-[1-(4-aminobutyl)indol-3-yl]-7,8-dihydro-4H-pyrrolo[3,2-g]quinoxalin-3-one is CC(=O)N1CCc2cc3nc(-c4cn(CCCCN)c5ccccc45)c(=O)[nH]c3cc21.CC(=O)O.
What is the InChIKey of acetic acid;6-acetyl-2-[1-(4-aminobutyl)indol-3-yl]-7,8-dihydro-4H-pyrrolo[3,2-g]quinoxalin-3-one?
The InChIKey is AUVYVJNOXCNSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2.C2H4O2/c1-15(30)29-11-8-16-12-19-20(13-22(16)29)27-24(31)23(26-19)18-14-28(10-5-4-9-25)21-7-3-2-6-17(18)21;1-2(3)4/h2-3,6-7,12-14H,4-5,8-11,25H2,1H3,(H,27,31);1H3,(H,3,4).
What are the key properties of acetic acid;6-acetyl-2-[1-(4-aminobutyl)indol-3-yl]-7,8-dihydro-4H-pyrrolo[3,2-g]quinoxalin-3-one?
acetic acid;6-acetyl-2-[1-(4-aminobutyl)indol-3-yl]-7,8-dihydro-4H-pyrrolo[3,2-g]quinoxalin-3-one has a molecular weight of 475.55 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;6-acetyl-2-[1-(4-aminobutyl)indol-3-yl]-7,8-dihydro-4H-pyrrolo[3,2-g]quinoxalin-3-one is sourced from PubChem (CID 18419279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).