11-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-14-oxa-1-azatricyclo[8.6.0.02,7]hexadeca-2,4,6-triene-13,16-dione

C27H30N4O3 — CID 141065578

IUPAC11-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-14-oxa-1-azatricyclo[8.6.0.02,7]hexadeca-2,4,6-triene-13,16-dione
SMILESO=C1CC(CN2CCN(c3cccc4[nH]ccc34)CC2)C2CCc3ccccc3N2C(=O)CO1
InChIInChI=1S/C27H30N4O3/c32-26-18-34-27(33)16-20(24-9-8-19-4-1-2-6-23(19)31(24)26)17-29-12-14-30(15-13-29)25-7-3-5-22-21(25)10-11-28-22/h1-7,10-11,20,24,28H,8-9,12-18H2
InChIKeyAHASJGIMWIHSDN-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.20
Rot. Bonds3

About 11-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-14-oxa-1-azatricyclo[8.6.0.02,7]hexadeca-2,4,6-triene-13,16-dione

11-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-14-oxa-1-azatricyclo[8.6.0.02,7]hexadeca-2,4,6-triene-13,16-dione (PubChem CID 141065578) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 11-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-14-oxa-1-azatricyclo[8.6.0.02,7]hexadeca-2,4,6-triene-13,16-dione.

Molecular Properties

Compound Name11-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-14-oxa-1-azatricyclo[8.6.0.02,7]hexadeca-2,4,6-triene-13,16-dione
PubChem CID141065578
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name11-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-14-oxa-1-azatricyclo[8.6.0.02,7]hexadeca-2,4,6-triene-13,16-dione
SMILESO=C1CC(CN2CCN(c3cccc4[nH]ccc34)CC2)C2CCc3ccccc3N2C(=O)CO1
InChIInChI=1S/C27H30N4O3/c32-26-18-34-27(33)16-20(24-9-8-19-4-1-2-6-23(19)31(24)26)17-29-12-14-30(15-13-29)25-7-3-5-22-21(25)10-11-28-22/h1-7,10-11,20,24,28H,8-9,12-18H2
InChIKeyAHASJGIMWIHSDN-UHFFFAOYSA-N
XLogP3.20
TPSA68.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-14-oxa-1-azatricyclo[8.6.0.02,7]hexadeca-2,4,6-triene-13,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-14-oxa-1-azatricyclo[8.6.0.02,7]hexadeca-2,4,6-triene-13,16-dione?
The IUPAC name of 11-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-14-oxa-1-azatricyclo[8.6.0.02,7]hexadeca-2,4,6-triene-13,16-dione (CID 141065578) is 11-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-14-oxa-1-azatricyclo[8.6.0.02,7]hexadeca-2,4,6-triene-13,16-dione.
What is the SMILES notation for 11-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-14-oxa-1-azatricyclo[8.6.0.02,7]hexadeca-2,4,6-triene-13,16-dione?
The canonical SMILES for 11-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-14-oxa-1-azatricyclo[8.6.0.02,7]hexadeca-2,4,6-triene-13,16-dione is O=C1CC(CN2CCN(c3cccc4[nH]ccc34)CC2)C2CCc3ccccc3N2C(=O)CO1.
What is the InChIKey of 11-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-14-oxa-1-azatricyclo[8.6.0.02,7]hexadeca-2,4,6-triene-13,16-dione?
The InChIKey is AHASJGIMWIHSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c32-26-18-34-27(33)16-20(24-9-8-19-4-1-2-6-23(19)31(24)26)17-29-12-14-30(15-13-29)25-7-3-5-22-21(25)10-11-28-22/h1-7,10-11,20,24,28H,8-9,12-18H2.
What are the key properties of 11-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-14-oxa-1-azatricyclo[8.6.0.02,7]hexadeca-2,4,6-triene-13,16-dione?
11-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-14-oxa-1-azatricyclo[8.6.0.02,7]hexadeca-2,4,6-triene-13,16-dione has a molecular weight of 458.56 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-14-oxa-1-azatricyclo[8.6.0.02,7]hexadeca-2,4,6-triene-13,16-dione is sourced from PubChem (CID 141065578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).