ethyl 9-(1H-indol-3-ylmethyl)-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate

C25H22N6O3 — CID 10115088

IUPACethyl 9-(1H-indol-3-ylmethyl)-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate
SMILESCCOC(=O)c1ncn2c1Cn1c(Cc3c[nH]c4ccccc34)nnc1-c1cc(OC)ccc1-2
InChIInChI=1S/C25H22N6O3/c1-3-34-25(32)23-21-13-30-22(10-15-12-26-19-7-5-4-6-17(15)19)28-29-24(30)18-11-16(33-2)8-9-20(18)31(21)14-27-23/h4-9,11-12,14,26H,3,10,13H2,1-2H3
InChIKeyQJFUOCXQFCGHDD-UHFFFAOYSA-N
MW454.49 g/mol
LogP3.75
Rot. Bonds5

About ethyl 9-(1H-indol-3-ylmethyl)-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate

ethyl 9-(1H-indol-3-ylmethyl)-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate (PubChem CID 10115088) has the molecular formula C25H22N6O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is ethyl 9-(1H-indol-3-ylmethyl)-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 9-(1H-indol-3-ylmethyl)-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate
PubChem CID10115088
Molecular FormulaC25H22N6O3
Molecular Weight454.49 g/mol
Exact Mass454.18
IUPAC Nameethyl 9-(1H-indol-3-ylmethyl)-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate
SMILESCCOC(=O)c1ncn2c1Cn1c(Cc3c[nH]c4ccccc34)nnc1-c1cc(OC)ccc1-2
InChIInChI=1S/C25H22N6O3/c1-3-34-25(32)23-21-13-30-22(10-15-12-26-19-7-5-4-6-17(15)19)28-29-24(30)18-11-16(33-2)8-9-20(18)31(21)14-27-23/h4-9,11-12,14,26H,3,10,13H2,1-2H3
InChIKeyQJFUOCXQFCGHDD-UHFFFAOYSA-N
XLogP3.75
TPSA99.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 9-(1H-indol-3-ylmethyl)-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-(1H-indol-3-ylmethyl)-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate?
The IUPAC name of ethyl 9-(1H-indol-3-ylmethyl)-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate (CID 10115088) is ethyl 9-(1H-indol-3-ylmethyl)-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate.
What is the SMILES notation for ethyl 9-(1H-indol-3-ylmethyl)-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate?
The canonical SMILES for ethyl 9-(1H-indol-3-ylmethyl)-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate is CCOC(=O)c1ncn2c1Cn1c(Cc3c[nH]c4ccccc34)nnc1-c1cc(OC)ccc1-2.
What is the InChIKey of ethyl 9-(1H-indol-3-ylmethyl)-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate?
The InChIKey is QJFUOCXQFCGHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3/c1-3-34-25(32)23-21-13-30-22(10-15-12-26-19-7-5-4-6-17(15)19)28-29-24(30)18-11-16(33-2)8-9-20(18)31(21)14-27-23/h4-9,11-12,14,26H,3,10,13H2,1-2H3.
What are the key properties of ethyl 9-(1H-indol-3-ylmethyl)-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate?
ethyl 9-(1H-indol-3-ylmethyl)-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate has a molecular weight of 454.49 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-(1H-indol-3-ylmethyl)-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate is sourced from PubChem (CID 10115088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).