8-[1-(3-aminopropyl)-2-(4-chlorophenyl)indol-3-yl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoxalin-7-one

C27H23ClN4O3 — CID 18419259

IUPAC8-[1-(3-aminopropyl)-2-(4-chlorophenyl)indol-3-yl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoxalin-7-one
SMILESNCCCn1c(-c2ccc(Cl)cc2)c(-c2nc3cc4c(cc3[nH]c2=O)OCCO4)c2ccccc21
InChIInChI=1S/C27H23ClN4O3/c28-17-8-6-16(7-9-17)26-24(18-4-1-2-5-21(18)32(26)11-3-10-29)25-27(33)31-20-15-23-22(14-19(20)30-25)34-12-13-35-23/h1-2,4-9,14-15H,3,10-13,29H2,(H,31,33)
InChIKeyLHOCPKJCOJIRCR-UHFFFAOYSA-N
MW486.96 g/mol
LogP4.99
Rot. Bonds5

About 8-[1-(3-aminopropyl)-2-(4-chlorophenyl)indol-3-yl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoxalin-7-one

8-[1-(3-aminopropyl)-2-(4-chlorophenyl)indol-3-yl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoxalin-7-one (PubChem CID 18419259) has the molecular formula C27H23ClN4O3 and a molecular weight of 486.96 g/mol. Its IUPAC name is 8-[1-(3-aminopropyl)-2-(4-chlorophenyl)indol-3-yl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoxalin-7-one.

Molecular Properties

Compound Name8-[1-(3-aminopropyl)-2-(4-chlorophenyl)indol-3-yl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoxalin-7-one
PubChem CID18419259
Molecular FormulaC27H23ClN4O3
Molecular Weight486.96 g/mol
Exact Mass486.15
IUPAC Name8-[1-(3-aminopropyl)-2-(4-chlorophenyl)indol-3-yl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoxalin-7-one
SMILESNCCCn1c(-c2ccc(Cl)cc2)c(-c2nc3cc4c(cc3[nH]c2=O)OCCO4)c2ccccc21
InChIInChI=1S/C27H23ClN4O3/c28-17-8-6-16(7-9-17)26-24(18-4-1-2-5-21(18)32(26)11-3-10-29)25-27(33)31-20-15-23-22(14-19(20)30-25)34-12-13-35-23/h1-2,4-9,14-15H,3,10-13,29H2,(H,31,33)
InChIKeyLHOCPKJCOJIRCR-UHFFFAOYSA-N
XLogP4.99
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.96
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[1-(3-aminopropyl)-2-(4-chlorophenyl)indol-3-yl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoxalin-7-one?
The IUPAC name of 8-[1-(3-aminopropyl)-2-(4-chlorophenyl)indol-3-yl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoxalin-7-one (CID 18419259) is 8-[1-(3-aminopropyl)-2-(4-chlorophenyl)indol-3-yl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoxalin-7-one.
What is the SMILES notation for 8-[1-(3-aminopropyl)-2-(4-chlorophenyl)indol-3-yl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoxalin-7-one?
The canonical SMILES for 8-[1-(3-aminopropyl)-2-(4-chlorophenyl)indol-3-yl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoxalin-7-one is NCCCn1c(-c2ccc(Cl)cc2)c(-c2nc3cc4c(cc3[nH]c2=O)OCCO4)c2ccccc21.
What is the InChIKey of 8-[1-(3-aminopropyl)-2-(4-chlorophenyl)indol-3-yl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoxalin-7-one?
The InChIKey is LHOCPKJCOJIRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O3/c28-17-8-6-16(7-9-17)26-24(18-4-1-2-5-21(18)32(26)11-3-10-29)25-27(33)31-20-15-23-22(14-19(20)30-25)34-12-13-35-23/h1-2,4-9,14-15H,3,10-13,29H2,(H,31,33).
What are the key properties of 8-[1-(3-aminopropyl)-2-(4-chlorophenyl)indol-3-yl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoxalin-7-one?
8-[1-(3-aminopropyl)-2-(4-chlorophenyl)indol-3-yl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoxalin-7-one has a molecular weight of 486.96 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(3-aminopropyl)-2-(4-chlorophenyl)indol-3-yl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoxalin-7-one is sourced from PubChem (CID 18419259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).