acetic acid;3-[1-(3-aminopropyl)-5-(dibenzylamino)indol-3-yl]-5-phenyl-1H-quinoxalin-2-one

C41H39N5O3 — CID 67565180

IUPACacetic acid;3-[1-(3-aminopropyl)-5-(dibenzylamino)indol-3-yl]-5-phenyl-1H-quinoxalin-2-one
SMILESCC(=O)O.NCCCn1cc(-c2nc3c(-c4ccccc4)cccc3[nH]c2=O)c2cc(N(Cc3ccccc3)Cc3ccccc3)ccc21
InChIInChI=1S/C39H35N5O.C2H4O2/c40-22-11-23-43-27-34(38-39(45)41-35-19-10-18-32(37(35)42-38)30-16-8-3-9-17-30)33-24-31(20-21-36(33)43)44(25-28-12-4-1-5-13-28)26-29-14-6-2-7-15-29;1-2(3)4/h1-10,12-21,24,27H,11,22-23,25-26,40H2,(H,41,45);1H3,(H,3,4)
InChIKeyAXHYEKHUSFMXII-UHFFFAOYSA-N
MW649.80 g/mol
LogP7.86
Rot. Bonds10

About acetic acid;3-[1-(3-aminopropyl)-5-(dibenzylamino)indol-3-yl]-5-phenyl-1H-quinoxalin-2-one

acetic acid;3-[1-(3-aminopropyl)-5-(dibenzylamino)indol-3-yl]-5-phenyl-1H-quinoxalin-2-one (PubChem CID 67565180) has the molecular formula C41H39N5O3 and a molecular weight of 649.80 g/mol. Its IUPAC name is acetic acid;3-[1-(3-aminopropyl)-5-(dibenzylamino)indol-3-yl]-5-phenyl-1H-quinoxalin-2-one.

Molecular Properties

Compound Nameacetic acid;3-[1-(3-aminopropyl)-5-(dibenzylamino)indol-3-yl]-5-phenyl-1H-quinoxalin-2-one
PubChem CID67565180
Molecular FormulaC41H39N5O3
Molecular Weight649.80 g/mol
Exact Mass649.31
IUPAC Nameacetic acid;3-[1-(3-aminopropyl)-5-(dibenzylamino)indol-3-yl]-5-phenyl-1H-quinoxalin-2-one
SMILESCC(=O)O.NCCCn1cc(-c2nc3c(-c4ccccc4)cccc3[nH]c2=O)c2cc(N(Cc3ccccc3)Cc3ccccc3)ccc21
InChIInChI=1S/C39H35N5O.C2H4O2/c40-22-11-23-43-27-34(38-39(45)41-35-19-10-18-32(37(35)42-38)30-16-8-3-9-17-30)33-24-31(20-21-36(33)43)44(25-28-12-4-1-5-13-28)26-29-14-6-2-7-15-29;1-2(3)4/h1-10,12-21,24,27H,11,22-23,25-26,40H2,(H,41,45);1H3,(H,3,4)
InChIKeyAXHYEKHUSFMXII-UHFFFAOYSA-N
XLogP7.86
TPSA117.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.80
LogP ≤ 57.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of acetic acid;3-[1-(3-aminopropyl)-5-(dibenzylamino)indol-3-yl]-5-phenyl-1H-quinoxalin-2-one?
The IUPAC name of acetic acid;3-[1-(3-aminopropyl)-5-(dibenzylamino)indol-3-yl]-5-phenyl-1H-quinoxalin-2-one (CID 67565180) is acetic acid;3-[1-(3-aminopropyl)-5-(dibenzylamino)indol-3-yl]-5-phenyl-1H-quinoxalin-2-one.
What is the SMILES notation for acetic acid;3-[1-(3-aminopropyl)-5-(dibenzylamino)indol-3-yl]-5-phenyl-1H-quinoxalin-2-one?
The canonical SMILES for acetic acid;3-[1-(3-aminopropyl)-5-(dibenzylamino)indol-3-yl]-5-phenyl-1H-quinoxalin-2-one is CC(=O)O.NCCCn1cc(-c2nc3c(-c4ccccc4)cccc3[nH]c2=O)c2cc(N(Cc3ccccc3)Cc3ccccc3)ccc21.
What is the InChIKey of acetic acid;3-[1-(3-aminopropyl)-5-(dibenzylamino)indol-3-yl]-5-phenyl-1H-quinoxalin-2-one?
The InChIKey is AXHYEKHUSFMXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35N5O.C2H4O2/c40-22-11-23-43-27-34(38-39(45)41-35-19-10-18-32(37(35)42-38)30-16-8-3-9-17-30)33-24-31(20-21-36(33)43)44(25-28-12-4-1-5-13-28)26-29-14-6-2-7-15-29;1-2(3)4/h1-10,12-21,24,27H,11,22-23,25-26,40H2,(H,41,45);1H3,(H,3,4).
What are the key properties of acetic acid;3-[1-(3-aminopropyl)-5-(dibenzylamino)indol-3-yl]-5-phenyl-1H-quinoxalin-2-one?
acetic acid;3-[1-(3-aminopropyl)-5-(dibenzylamino)indol-3-yl]-5-phenyl-1H-quinoxalin-2-one has a molecular weight of 649.80 g/mol, XLogP of 7.86, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-[1-(3-aminopropyl)-5-(dibenzylamino)indol-3-yl]-5-phenyl-1H-quinoxalin-2-one is sourced from PubChem (CID 67565180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).