acetic acid;methyl 1-(3-aminopropyl)-3-(4-methyl-3-oxoquinoxalin-2-yl)indole-5-carboxylate

C24H26N4O5 — CID 173278007

IUPACacetic acid;methyl 1-(3-aminopropyl)-3-(4-methyl-3-oxoquinoxalin-2-yl)indole-5-carboxylate
SMILESCC(=O)O.COC(=O)c1ccc2c(c1)c(-c1nc3ccccc3n(C)c1=O)cn2CCCN
InChIInChI=1S/C22H22N4O3.C2H4O2/c1-25-19-7-4-3-6-17(19)24-20(21(25)27)16-13-26(11-5-10-23)18-9-8-14(12-15(16)18)22(28)29-2;1-2(3)4/h3-4,6-9,12-13H,5,10-11,23H2,1-2H3;1H3,(H,3,4)
InChIKeyAXLZFWROVSXNBQ-UHFFFAOYSA-N
MW450.50 g/mol
LogP2.78
Rot. Bonds5

About acetic acid;methyl 1-(3-aminopropyl)-3-(4-methyl-3-oxoquinoxalin-2-yl)indole-5-carboxylate

acetic acid;methyl 1-(3-aminopropyl)-3-(4-methyl-3-oxoquinoxalin-2-yl)indole-5-carboxylate (PubChem CID 173278007) has the molecular formula C24H26N4O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is acetic acid;methyl 1-(3-aminopropyl)-3-(4-methyl-3-oxoquinoxalin-2-yl)indole-5-carboxylate.

Molecular Properties

Compound Nameacetic acid;methyl 1-(3-aminopropyl)-3-(4-methyl-3-oxoquinoxalin-2-yl)indole-5-carboxylate
PubChem CID173278007
Molecular FormulaC24H26N4O5
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC Nameacetic acid;methyl 1-(3-aminopropyl)-3-(4-methyl-3-oxoquinoxalin-2-yl)indole-5-carboxylate
SMILESCC(=O)O.COC(=O)c1ccc2c(c1)c(-c1nc3ccccc3n(C)c1=O)cn2CCCN
InChIInChI=1S/C22H22N4O3.C2H4O2/c1-25-19-7-4-3-6-17(19)24-20(21(25)27)16-13-26(11-5-10-23)18-9-8-14(12-15(16)18)22(28)29-2;1-2(3)4/h3-4,6-9,12-13H,5,10-11,23H2,1-2H3;1H3,(H,3,4)
InChIKeyAXLZFWROVSXNBQ-UHFFFAOYSA-N
XLogP2.78
TPSA129.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

acetic acid;3-[1-(3-aminopropyl)indol-3-yl]-1-methylquinoxalin-2-one
CID 173277722
methyl 4-(5-aminopentyl)-2-(1-ethylindol-3-yl)-3-oxoquinoxaline-6-carboxylate
CID 57141412
2-amino-5-[3-(4-methyl-3-oxoquinoxalin-2-yl)indol-1-yl]pentanoic acid
CID 91388634
methyl 1-(4-aminobutyl)-3-phenylindole-6-carboxylate
CID 69005481
[2-[1-(3-aminopropyl)indol-3-yl]-3-oxo-6,7,8,9-tetrahydrobenzo[g]quinoxalin-4-yl] acetate
CID 70156856
[2-[1-(4-aminobutyl)indol-3-yl]-7,8-dimethyl-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate
CID 70154720
acetic acid;tert-butyl 2-[3-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-2-oxoquinoxalin-1-yl]acetate
CID 173277878
acetic acid;3-[1-(3-aminopropyl)indol-3-yl]-7-nitro-1H-quinoxalin-2-one
CID 173277698
[2-[1-(3-aminopropyl)-5-(dibenzylamino)indol-3-yl]-7,8-dimethyl-3-oxopyrazino[2,3-g]quinoxalin-4-yl] acetate
CID 70155318
[3-[1-(3-aminopropyl)-5-phenylmethoxyindol-3-yl]-2-oxo-5-phenylquinoxalin-1-yl] acetate
CID 67610267
acetic acid;3-[5-amino-1-(3-aminopropyl)indol-3-yl]-6-methyl-1H-quinoxalin-2-one
CID 173277727
acetic acid;6-acetyl-2-[1-(3-aminopropyl)-5-methoxyindol-3-yl]-7,8-dihydro-4H-pyrrolo[3,2-g]quinoxalin-3-one
CID 70207142

Frequently Asked Questions

What is the IUPAC name of acetic acid;methyl 1-(3-aminopropyl)-3-(4-methyl-3-oxoquinoxalin-2-yl)indole-5-carboxylate?
The IUPAC name of acetic acid;methyl 1-(3-aminopropyl)-3-(4-methyl-3-oxoquinoxalin-2-yl)indole-5-carboxylate (CID 173278007) is acetic acid;methyl 1-(3-aminopropyl)-3-(4-methyl-3-oxoquinoxalin-2-yl)indole-5-carboxylate.
What is the SMILES notation for acetic acid;methyl 1-(3-aminopropyl)-3-(4-methyl-3-oxoquinoxalin-2-yl)indole-5-carboxylate?
The canonical SMILES for acetic acid;methyl 1-(3-aminopropyl)-3-(4-methyl-3-oxoquinoxalin-2-yl)indole-5-carboxylate is CC(=O)O.COC(=O)c1ccc2c(c1)c(-c1nc3ccccc3n(C)c1=O)cn2CCCN.
What is the InChIKey of acetic acid;methyl 1-(3-aminopropyl)-3-(4-methyl-3-oxoquinoxalin-2-yl)indole-5-carboxylate?
The InChIKey is AXLZFWROVSXNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3.C2H4O2/c1-25-19-7-4-3-6-17(19)24-20(21(25)27)16-13-26(11-5-10-23)18-9-8-14(12-15(16)18)22(28)29-2;1-2(3)4/h3-4,6-9,12-13H,5,10-11,23H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;methyl 1-(3-aminopropyl)-3-(4-methyl-3-oxoquinoxalin-2-yl)indole-5-carboxylate?
acetic acid;methyl 1-(3-aminopropyl)-3-(4-methyl-3-oxoquinoxalin-2-yl)indole-5-carboxylate has a molecular weight of 450.50 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;methyl 1-(3-aminopropyl)-3-(4-methyl-3-oxoquinoxalin-2-yl)indole-5-carboxylate is sourced from PubChem (CID 173278007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).