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

C28H26N4O4 — CID 18419068

IUPAC9-[1-(3-aminopropyl)-5-phenylmethoxyindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one
SMILESNCCCn1cc(-c2nc3c4c(ccc3[nH]c2=O)OCCO4)c2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C28H26N4O4/c29-11-4-12-32-16-21(20-15-19(7-9-23(20)32)36-17-18-5-2-1-3-6-18)25-28(33)30-22-8-10-24-27(26(22)31-25)35-14-13-34-24/h1-3,5-10,15-16H,4,11-14,17,29H2,(H,30,33)
InChIKeyBKVDLIRJNYXJMH-UHFFFAOYSA-N
MW482.54 g/mol
LogP4.24
Rot. Bonds7

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

9-[1-(3-aminopropyl)-5-phenylmethoxyindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one (PubChem CID 18419068) has the molecular formula C28H26N4O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is 9-[1-(3-aminopropyl)-5-phenylmethoxyindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one.

Molecular Properties

Compound Name9-[1-(3-aminopropyl)-5-phenylmethoxyindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one
PubChem CID18419068
Molecular FormulaC28H26N4O4
Molecular Weight482.54 g/mol
Exact Mass482.20
IUPAC Name9-[1-(3-aminopropyl)-5-phenylmethoxyindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one
SMILESNCCCn1cc(-c2nc3c4c(ccc3[nH]c2=O)OCCO4)c2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C28H26N4O4/c29-11-4-12-32-16-21(20-15-19(7-9-23(20)32)36-17-18-5-2-1-3-6-18)25-28(33)30-22-8-10-24-27(26(22)31-25)35-14-13-34-24/h1-3,5-10,15-16H,4,11-14,17,29H2,(H,30,33)
InChIKeyBKVDLIRJNYXJMH-UHFFFAOYSA-N
XLogP4.24
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

acetic acid;9-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one
CID 18419321
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
9-[1-(4-aminobutyl)indol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one
CID 18419223
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
acetic acid;2-[5-(3-aminopropyl)-[1,3]dioxolo[4,5-f]indol-7-yl]-4H-benzo[f]quinoxalin-3-one
CID 18419297
[3-[1-(3-aminopropyl)-5-phenylmethoxyindol-3-yl]-2-oxo-5-phenylquinoxalin-1-yl] acetate
CID 67610267
acetic acid;7-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-1,5-dihydropyrazolo[3,4-g]quinoxalin-6-one
CID 18419108
acetic acid;9-[1-(4-aminobutyl)-2-benzylindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one
CID 18419095
acetic acid;3-[1-(3-aminopropyl)-5-(dibenzylamino)indol-3-yl]-5-phenyl-1H-quinoxalin-2-one
CID 67565180
7-[1-(3-aminopropyl)indol-3-yl]-1,5-dihydroimidazo[4,5-g]quinoxalin-6-one
CID 18419255
3-[1-[2-(dimethylamino)ethyl]-5-phenylmethoxyindol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione
CID 22409597
2-(3-aminopropyl)-6-phenylmethoxyisoquinolin-1-one
CID 93211333

Frequently Asked Questions

What is the IUPAC name of 9-[1-(3-aminopropyl)-5-phenylmethoxyindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one?
The IUPAC name of 9-[1-(3-aminopropyl)-5-phenylmethoxyindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one (CID 18419068) is 9-[1-(3-aminopropyl)-5-phenylmethoxyindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one.
What is the SMILES notation for 9-[1-(3-aminopropyl)-5-phenylmethoxyindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one?
The canonical SMILES for 9-[1-(3-aminopropyl)-5-phenylmethoxyindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one is NCCCn1cc(-c2nc3c4c(ccc3[nH]c2=O)OCCO4)c2cc(OCc3ccccc3)ccc21.
What is the InChIKey of 9-[1-(3-aminopropyl)-5-phenylmethoxyindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one?
The InChIKey is BKVDLIRJNYXJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4/c29-11-4-12-32-16-21(20-15-19(7-9-23(20)32)36-17-18-5-2-1-3-6-18)25-28(33)30-22-8-10-24-27(26(22)31-25)35-14-13-34-24/h1-3,5-10,15-16H,4,11-14,17,29H2,(H,30,33).
What are the key properties of 9-[1-(3-aminopropyl)-5-phenylmethoxyindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one?
9-[1-(3-aminopropyl)-5-phenylmethoxyindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one has a molecular weight of 482.54 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-(3-aminopropyl)-5-phenylmethoxyindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one is sourced from PubChem (CID 18419068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).