ethyl 15-methoxy-9-[(5-methyl-1H-indol-2-yl)methyl]-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

C26H24N6O3 — CID 22713468

IUPACethyl 15-methoxy-9-[(5-methyl-1H-indol-2-yl)methyl]-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(Cc3cc4cc(C)ccc4[nH]3)nnc1-c1cc(OC)ccc1-2
InChIInChI=1S/C26H24N6O3/c1-4-35-26(33)24-22-13-31-23(11-17-10-16-9-15(2)5-7-20(16)28-17)29-30-25(31)19-12-18(34-3)6-8-21(19)32(22)14-27-24/h5-10,12,14,28H,4,11,13H2,1-3H3
InChIKeyBYVILYBBEAHBOE-UHFFFAOYSA-N
MW468.52 g/mol
LogP4.06
Rot. Bonds5

About ethyl 15-methoxy-9-[(5-methyl-1H-indol-2-yl)methyl]-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 15-methoxy-9-[(5-methyl-1H-indol-2-yl)methyl]-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 22713468) has the molecular formula C26H24N6O3 and a molecular weight of 468.52 g/mol. Its IUPAC name is ethyl 15-methoxy-9-[(5-methyl-1H-indol-2-yl)methyl]-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 15-methoxy-9-[(5-methyl-1H-indol-2-yl)methyl]-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 CID22713468
Molecular FormulaC26H24N6O3
Molecular Weight468.52 g/mol
Exact Mass468.19
IUPAC Nameethyl 15-methoxy-9-[(5-methyl-1H-indol-2-yl)methyl]-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(Cc3cc4cc(C)ccc4[nH]3)nnc1-c1cc(OC)ccc1-2
InChIInChI=1S/C26H24N6O3/c1-4-35-26(33)24-22-13-31-23(11-17-10-16-9-15(2)5-7-20(16)28-17)29-30-25(31)19-12-18(34-3)6-8-21(19)32(22)14-27-24/h5-10,12,14,28H,4,11,13H2,1-3H3
InChIKeyBYVILYBBEAHBOE-UHFFFAOYSA-N
XLogP4.06
TPSA99.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 15-methoxy-9-[(5-methyl-1H-indol-2-yl)methyl]-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 15-methoxy-9-[(5-methyl-1H-indol-2-yl)methyl]-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 15-methoxy-9-[(5-methyl-1H-indol-2-yl)methyl]-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 22713468) is ethyl 15-methoxy-9-[(5-methyl-1H-indol-2-yl)methyl]-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 15-methoxy-9-[(5-methyl-1H-indol-2-yl)methyl]-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 15-methoxy-9-[(5-methyl-1H-indol-2-yl)methyl]-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(Cc3cc4cc(C)ccc4[nH]3)nnc1-c1cc(OC)ccc1-2.
What is the InChIKey of ethyl 15-methoxy-9-[(5-methyl-1H-indol-2-yl)methyl]-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 BYVILYBBEAHBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O3/c1-4-35-26(33)24-22-13-31-23(11-17-10-16-9-15(2)5-7-20(16)28-17)29-30-25(31)19-12-18(34-3)6-8-21(19)32(22)14-27-24/h5-10,12,14,28H,4,11,13H2,1-3H3.
What are the key properties of ethyl 15-methoxy-9-[(5-methyl-1H-indol-2-yl)methyl]-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 15-methoxy-9-[(5-methyl-1H-indol-2-yl)methyl]-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 468.52 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 15-methoxy-9-[(5-methyl-1H-indol-2-yl)methyl]-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 22713468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).