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

C24H26N4O6 — CID 18419128

IUPACacetic acid;9-[1-(3-aminopropyl)-5-methoxyindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one
SMILESCC(=O)O.COc1ccc2c(c1)c(-c1nc3c4c(ccc3[nH]c1=O)OCCO4)cn2CCCN
InChIInChI=1S/C22H22N4O4.C2H4O2/c1-28-13-3-5-17-14(11-13)15(12-26(17)8-2-7-23)19-22(27)24-16-4-6-18-21(20(16)25-19)30-10-9-29-18;1-2(3)4/h3-6,11-12H,2,7-10,23H2,1H3,(H,24,27);1H3,(H,3,4)
InChIKeyOPJGOSYWXIKENY-UHFFFAOYSA-N
MW466.49 g/mol
LogP2.76
Rot. Bonds5

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

acetic acid;9-[1-(3-aminopropyl)-5-methoxyindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one (PubChem CID 18419128) has the molecular formula C24H26N4O6 and a molecular weight of 466.49 g/mol. Its IUPAC name is acetic acid;9-[1-(3-aminopropyl)-5-methoxyindol-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-methoxyindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one
PubChem CID18419128
Molecular FormulaC24H26N4O6
Molecular Weight466.49 g/mol
Exact Mass466.19
IUPAC Nameacetic acid;9-[1-(3-aminopropyl)-5-methoxyindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one
SMILESCC(=O)O.COc1ccc2c(c1)c(-c1nc3c4c(ccc3[nH]c1=O)OCCO4)cn2CCCN
InChIInChI=1S/C22H22N4O4.C2H4O2/c1-28-13-3-5-17-14(11-13)15(12-26(17)8-2-7-23)19-22(27)24-16-4-6-18-21(20(16)25-19)30-10-9-29-18;1-2(3)4/h3-6,11-12H,2,7-10,23H2,1H3,(H,24,27);1H3,(H,3,4)
InChIKeyOPJGOSYWXIKENY-UHFFFAOYSA-N
XLogP2.76
TPSA141.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of acetic acid;9-[1-(3-aminopropyl)-5-methoxyindol-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-methoxyindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one (CID 18419128) is acetic acid;9-[1-(3-aminopropyl)-5-methoxyindol-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-methoxyindol-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-methoxyindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one is CC(=O)O.COc1ccc2c(c1)c(-c1nc3c4c(ccc3[nH]c1=O)OCCO4)cn2CCCN.
What is the InChIKey of acetic acid;9-[1-(3-aminopropyl)-5-methoxyindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one?
The InChIKey is OPJGOSYWXIKENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4.C2H4O2/c1-28-13-3-5-17-14(11-13)15(12-26(17)8-2-7-23)19-22(27)24-16-4-6-18-21(20(16)25-19)30-10-9-29-18;1-2(3)4/h3-6,11-12H,2,7-10,23H2,1H3,(H,24,27);1H3,(H,3,4).
What are the key properties of acetic acid;9-[1-(3-aminopropyl)-5-methoxyindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one?
acetic acid;9-[1-(3-aminopropyl)-5-methoxyindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one has a molecular weight of 466.49 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;9-[1-(3-aminopropyl)-5-methoxyindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one is sourced from PubChem (CID 18419128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).