ethyl (2R)-2-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]amino]-3-(1H-indol-2-yl)propanoate

C24H22N8O3 — CID 162657755

IUPACethyl (2R)-2-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]amino]-3-(1H-indol-2-yl)propanoate
SMILESCCOC(=O)[C@@H](Cc1cc2ccccc2[nH]1)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIInChI=1S/C24H22N8O3/c1-3-34-23(33)18(12-15-11-14-7-4-5-8-17(14)25-15)26-24-28-20-16(13-31(2)29-20)22-27-21(30-32(22)24)19-9-6-10-35-19/h4-11,13,18,25H,3,12H2,1-2H3,(H,26,28,29)/t18-/m1/s1
InChIKeyABTMQITXLXSPOI-GOSISDBHSA-N
MW470.49 g/mol
LogP3.34
Rot. Bonds7

About ethyl (2R)-2-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]amino]-3-(1H-indol-2-yl)propanoate

ethyl (2R)-2-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]amino]-3-(1H-indol-2-yl)propanoate (PubChem CID 162657755) has the molecular formula C24H22N8O3 and a molecular weight of 470.49 g/mol. Its IUPAC name is ethyl (2R)-2-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]amino]-3-(1H-indol-2-yl)propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]amino]-3-(1H-indol-2-yl)propanoate
PubChem CID162657755
Molecular FormulaC24H22N8O3
Molecular Weight470.49 g/mol
Exact Mass470.18
IUPAC Nameethyl (2R)-2-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]amino]-3-(1H-indol-2-yl)propanoate
SMILESCCOC(=O)[C@@H](Cc1cc2ccccc2[nH]1)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIInChI=1S/C24H22N8O3/c1-3-34-23(33)18(12-15-11-14-7-4-5-8-17(14)25-15)26-24-28-20-16(13-31(2)29-20)22-27-21(30-32(22)24)19-9-6-10-35-19/h4-11,13,18,25H,3,12H2,1-2H3,(H,26,28,29)/t18-/m1/s1
InChIKeyABTMQITXLXSPOI-GOSISDBHSA-N
XLogP3.34
TPSA128.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl (2R)-2-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]amino]-3-(1H-indol-2-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]amino]-3-(1H-indol-2-yl)propanoate?
The IUPAC name of ethyl (2R)-2-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]amino]-3-(1H-indol-2-yl)propanoate (CID 162657755) is ethyl (2R)-2-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]amino]-3-(1H-indol-2-yl)propanoate.
What is the SMILES notation for ethyl (2R)-2-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]amino]-3-(1H-indol-2-yl)propanoate?
The canonical SMILES for ethyl (2R)-2-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]amino]-3-(1H-indol-2-yl)propanoate is CCOC(=O)[C@@H](Cc1cc2ccccc2[nH]1)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12.
What is the InChIKey of ethyl (2R)-2-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]amino]-3-(1H-indol-2-yl)propanoate?
The InChIKey is ABTMQITXLXSPOI-GOSISDBHSA-N. The full InChI is InChI=1S/C24H22N8O3/c1-3-34-23(33)18(12-15-11-14-7-4-5-8-17(14)25-15)26-24-28-20-16(13-31(2)29-20)22-27-21(30-32(22)24)19-9-6-10-35-19/h4-11,13,18,25H,3,12H2,1-2H3,(H,26,28,29)/t18-/m1/s1.
What are the key properties of ethyl (2R)-2-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]amino]-3-(1H-indol-2-yl)propanoate?
ethyl (2R)-2-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]amino]-3-(1H-indol-2-yl)propanoate has a molecular weight of 470.49 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]amino]-3-(1H-indol-2-yl)propanoate is sourced from PubChem (CID 162657755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).