acetic acid;9-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one

C30H30N4O6 — CID 18419321

IUPACacetic acid;9-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one
SMILESCC(=O)O.NCCCn1cc(-c2nc3c4c(ccc3[nH]c2=O)OCCO4)c2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C28H26N4O4.C2H4O2/c29-11-4-12-32-16-21(20-8-7-19(15-23(20)32)36-17-18-5-2-1-3-6-18)25-28(33)30-22-9-10-24-27(26(22)31-25)35-14-13-34-24;1-2(3)4/h1-3,5-10,15-16H,4,11-14,17,29H2,(H,30,33);1H3,(H,3,4)
InChIKeyLUJNLSIBVVQHDE-UHFFFAOYSA-N
MW542.59 g/mol
LogP4.33
Rot. Bonds7

About acetic acid;9-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one

acetic acid;9-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one (PubChem CID 18419321) has the molecular formula C30H30N4O6 and a molecular weight of 542.59 g/mol. Its IUPAC name is acetic acid;9-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one.

Molecular Properties

Compound Nameacetic acid;9-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one
PubChem CID18419321
Molecular FormulaC30H30N4O6
Molecular Weight542.59 g/mol
Exact Mass542.22
IUPAC Nameacetic acid;9-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one
SMILESCC(=O)O.NCCCn1cc(-c2nc3c4c(ccc3[nH]c2=O)OCCO4)c2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C28H26N4O4.C2H4O2/c29-11-4-12-32-16-21(20-8-7-19(15-23(20)32)36-17-18-5-2-1-3-6-18)25-28(33)30-22-9-10-24-27(26(22)31-25)35-14-13-34-24;1-2(3)4/h1-3,5-10,15-16H,4,11-14,17,29H2,(H,30,33);1H3,(H,3,4)
InChIKeyLUJNLSIBVVQHDE-UHFFFAOYSA-N
XLogP4.33
TPSA141.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.59
LogP ≤ 54.33
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)-6-phenylmethoxyindol-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)-6-phenylmethoxyindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one (CID 18419321) is acetic acid;9-[1-(3-aminopropyl)-6-phenylmethoxyindol-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)-6-phenylmethoxyindol-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)-6-phenylmethoxyindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one is CC(=O)O.NCCCn1cc(-c2nc3c4c(ccc3[nH]c2=O)OCCO4)c2ccc(OCc3ccccc3)cc21.
What is the InChIKey of acetic acid;9-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one?
The InChIKey is LUJNLSIBVVQHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4.C2H4O2/c29-11-4-12-32-16-21(20-8-7-19(15-23(20)32)36-17-18-5-2-1-3-6-18)25-28(33)30-22-9-10-24-27(26(22)31-25)35-14-13-34-24;1-2(3)4/h1-3,5-10,15-16H,4,11-14,17,29H2,(H,30,33);1H3,(H,3,4).
What are the key properties of acetic acid;9-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one?
acetic acid;9-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one has a molecular weight of 542.59 g/mol, XLogP of 4.33, 7 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)-6-phenylmethoxyindol-3-yl]-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinoxalin-8-one is sourced from PubChem (CID 18419321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).