acetic acid;9-[1-(3-aminopropyl)-5-bromoindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one

C23H23BrN4O5 — CID 18419269

IUPACacetic acid;9-[1-(3-aminopropyl)-5-bromoindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one
SMILESCC(=O)O.NCCCn1cc(-c2nc3c4c(ccc3[nH]c2=O)OCCO4)c2cc(Br)ccc21
InChIInChI=1S/C21H19BrN4O3.C2H4O2/c22-12-2-4-16-13(10-12)14(11-26(16)7-1-6-23)18-21(27)24-15-3-5-17-20(19(15)25-18)29-9-8-28-17;1-2(3)4/h2-5,10-11H,1,6-9,23H2,(H,24,27);1H3,(H,3,4)
InChIKeySLINIWJMKIWREN-UHFFFAOYSA-N
MW515.36 g/mol
LogP3.52
Rot. Bonds4

About acetic acid;9-[1-(3-aminopropyl)-5-bromoindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one

acetic acid;9-[1-(3-aminopropyl)-5-bromoindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one (PubChem CID 18419269) has the molecular formula C23H23BrN4O5 and a molecular weight of 515.36 g/mol. Its IUPAC name is acetic acid;9-[1-(3-aminopropyl)-5-bromoindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one.

Molecular Properties

Compound Nameacetic acid;9-[1-(3-aminopropyl)-5-bromoindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one
PubChem CID18419269
Molecular FormulaC23H23BrN4O5
Molecular Weight515.36 g/mol
Exact Mass514.09
IUPAC Nameacetic acid;9-[1-(3-aminopropyl)-5-bromoindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one
SMILESCC(=O)O.NCCCn1cc(-c2nc3c4c(ccc3[nH]c2=O)OCCO4)c2cc(Br)ccc21
InChIInChI=1S/C21H19BrN4O3.C2H4O2/c22-12-2-4-16-13(10-12)14(11-26(16)7-1-6-23)18-21(27)24-15-3-5-17-20(19(15)25-18)29-9-8-28-17;1-2(3)4/h2-5,10-11H,1,6-9,23H2,(H,24,27);1H3,(H,3,4)
InChIKeySLINIWJMKIWREN-UHFFFAOYSA-N
XLogP3.52
TPSA132.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.36
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of acetic acid;9-[1-(3-aminopropyl)-5-bromoindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one?
The IUPAC name of acetic acid;9-[1-(3-aminopropyl)-5-bromoindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one (CID 18419269) is acetic acid;9-[1-(3-aminopropyl)-5-bromoindol-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-(3-aminopropyl)-5-bromoindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one?
The canonical SMILES for acetic acid;9-[1-(3-aminopropyl)-5-bromoindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one is CC(=O)O.NCCCn1cc(-c2nc3c4c(ccc3[nH]c2=O)OCCO4)c2cc(Br)ccc21.
What is the InChIKey of acetic acid;9-[1-(3-aminopropyl)-5-bromoindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one?
The InChIKey is SLINIWJMKIWREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O3.C2H4O2/c22-12-2-4-16-13(10-12)14(11-26(16)7-1-6-23)18-21(27)24-15-3-5-17-20(19(15)25-18)29-9-8-28-17;1-2(3)4/h2-5,10-11H,1,6-9,23H2,(H,24,27);1H3,(H,3,4).
What are the key properties of acetic acid;9-[1-(3-aminopropyl)-5-bromoindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one?
acetic acid;9-[1-(3-aminopropyl)-5-bromoindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one has a molecular weight of 515.36 g/mol, XLogP of 3.52, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;9-[1-(3-aminopropyl)-5-bromoindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one is sourced from PubChem (CID 18419269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).