acetic acid;2-[1-(4-aminobutyl)-2-benzylindol-3-yl]-4,6,7,8-tetrahydrocyclopenta[g]quinoxalin-3-one

C32H34N4O3 — CID 18419301

IUPACacetic acid;2-[1-(4-aminobutyl)-2-benzylindol-3-yl]-4,6,7,8-tetrahydrocyclopenta[g]quinoxalin-3-one
SMILESCC(=O)O.NCCCCn1c(Cc2ccccc2)c(-c2nc3cc4c(cc3[nH]c2=O)CCC4)c2ccccc21
InChIInChI=1S/C30H30N4O.C2H4O2/c31-15-6-7-16-34-26-14-5-4-13-23(26)28(27(34)17-20-9-2-1-3-10-20)29-30(35)33-25-19-22-12-8-11-21(22)18-24(25)32-29;1-2(3)4/h1-5,9-10,13-14,18-19H,6-8,11-12,15-17,31H2,(H,33,35);1H3,(H,3,4)
InChIKeyCGEIWEGVIRULFX-UHFFFAOYSA-N
MW522.65 g/mol
LogP5.45
Rot. Bonds7

About acetic acid;2-[1-(4-aminobutyl)-2-benzylindol-3-yl]-4,6,7,8-tetrahydrocyclopenta[g]quinoxalin-3-one

acetic acid;2-[1-(4-aminobutyl)-2-benzylindol-3-yl]-4,6,7,8-tetrahydrocyclopenta[g]quinoxalin-3-one (PubChem CID 18419301) has the molecular formula C32H34N4O3 and a molecular weight of 522.65 g/mol. Its IUPAC name is acetic acid;2-[1-(4-aminobutyl)-2-benzylindol-3-yl]-4,6,7,8-tetrahydrocyclopenta[g]quinoxalin-3-one.

Molecular Properties

Compound Nameacetic acid;2-[1-(4-aminobutyl)-2-benzylindol-3-yl]-4,6,7,8-tetrahydrocyclopenta[g]quinoxalin-3-one
PubChem CID18419301
Molecular FormulaC32H34N4O3
Molecular Weight522.65 g/mol
Exact Mass522.26
IUPAC Nameacetic acid;2-[1-(4-aminobutyl)-2-benzylindol-3-yl]-4,6,7,8-tetrahydrocyclopenta[g]quinoxalin-3-one
SMILESCC(=O)O.NCCCCn1c(Cc2ccccc2)c(-c2nc3cc4c(cc3[nH]c2=O)CCC4)c2ccccc21
InChIInChI=1S/C30H30N4O.C2H4O2/c31-15-6-7-16-34-26-14-5-4-13-23(26)28(27(34)17-20-9-2-1-3-10-20)29-30(35)33-25-19-22-12-8-11-21(22)18-24(25)32-29;1-2(3)4/h1-5,9-10,13-14,18-19H,6-8,11-12,15-17,31H2,(H,33,35);1H3,(H,3,4)
InChIKeyCGEIWEGVIRULFX-UHFFFAOYSA-N
XLogP5.45
TPSA114.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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;2-[1-(4-aminobutyl)-2-benzylindol-3-yl]-4,6,7,8-tetrahydrocyclopenta[g]quinoxalin-3-one?
The IUPAC name of acetic acid;2-[1-(4-aminobutyl)-2-benzylindol-3-yl]-4,6,7,8-tetrahydrocyclopenta[g]quinoxalin-3-one (CID 18419301) is acetic acid;2-[1-(4-aminobutyl)-2-benzylindol-3-yl]-4,6,7,8-tetrahydrocyclopenta[g]quinoxalin-3-one.
What is the SMILES notation for acetic acid;2-[1-(4-aminobutyl)-2-benzylindol-3-yl]-4,6,7,8-tetrahydrocyclopenta[g]quinoxalin-3-one?
The canonical SMILES for acetic acid;2-[1-(4-aminobutyl)-2-benzylindol-3-yl]-4,6,7,8-tetrahydrocyclopenta[g]quinoxalin-3-one is CC(=O)O.NCCCCn1c(Cc2ccccc2)c(-c2nc3cc4c(cc3[nH]c2=O)CCC4)c2ccccc21.
What is the InChIKey of acetic acid;2-[1-(4-aminobutyl)-2-benzylindol-3-yl]-4,6,7,8-tetrahydrocyclopenta[g]quinoxalin-3-one?
The InChIKey is CGEIWEGVIRULFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O.C2H4O2/c31-15-6-7-16-34-26-14-5-4-13-23(26)28(27(34)17-20-9-2-1-3-10-20)29-30(35)33-25-19-22-12-8-11-21(22)18-24(25)32-29;1-2(3)4/h1-5,9-10,13-14,18-19H,6-8,11-12,15-17,31H2,(H,33,35);1H3,(H,3,4).
What are the key properties of acetic acid;2-[1-(4-aminobutyl)-2-benzylindol-3-yl]-4,6,7,8-tetrahydrocyclopenta[g]quinoxalin-3-one?
acetic acid;2-[1-(4-aminobutyl)-2-benzylindol-3-yl]-4,6,7,8-tetrahydrocyclopenta[g]quinoxalin-3-one has a molecular weight of 522.65 g/mol, XLogP of 5.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[1-(4-aminobutyl)-2-benzylindol-3-yl]-4,6,7,8-tetrahydrocyclopenta[g]quinoxalin-3-one is sourced from PubChem (CID 18419301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).