ethyl 2-[18-(cyanomethyl)-12-(isocyanomethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl]-1H-indole-6-carboxylate

C34H35N5O5 — CID 23400636

IUPACethyl 2-[18-(cyanomethyl)-12-(isocyanomethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl]-1H-indole-6-carboxylate
SMILES[C-]#[N+]CN1CCOCCN(CC#N)c2ccc(C)cc2OCCOc2cc(-c3cc4ccc(C(=O)OCC)cc4[nH]3)ccc21
InChIInChI=1S/C34H35N5O5/c1-4-42-34(40)27-7-6-25-20-28(37-29(25)21-27)26-8-10-31-33(22-26)44-18-17-43-32-19-24(2)5-9-30(32)38(12-11-35)13-15-41-16-14-39(31)23-36-3/h5-10,19-22,37H,4,12-18,23H2,1-2H3
InChIKeyOXLUBKLWJSBXIV-UHFFFAOYSA-N
MW593.68 g/mol
LogP5.82
Rot. Bonds5

About ethyl 2-[18-(cyanomethyl)-12-(isocyanomethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl]-1H-indole-6-carboxylate

ethyl 2-[18-(cyanomethyl)-12-(isocyanomethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl]-1H-indole-6-carboxylate (PubChem CID 23400636) has the molecular formula C34H35N5O5 and a molecular weight of 593.68 g/mol. Its IUPAC name is ethyl 2-[18-(cyanomethyl)-12-(isocyanomethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl]-1H-indole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[18-(cyanomethyl)-12-(isocyanomethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl]-1H-indole-6-carboxylate
PubChem CID23400636
Molecular FormulaC34H35N5O5
Molecular Weight593.68 g/mol
Exact Mass593.26
IUPAC Nameethyl 2-[18-(cyanomethyl)-12-(isocyanomethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl]-1H-indole-6-carboxylate
SMILES[C-]#[N+]CN1CCOCCN(CC#N)c2ccc(C)cc2OCCOc2cc(-c3cc4ccc(C(=O)OCC)cc4[nH]3)ccc21
InChIInChI=1S/C34H35N5O5/c1-4-42-34(40)27-7-6-25-20-28(37-29(25)21-27)26-8-10-31-33(22-26)44-18-17-43-32-19-24(2)5-9-30(32)38(12-11-35)13-15-41-16-14-39(31)23-36-3/h5-10,19-22,37H,4,12-18,23H2,1-2H3
InChIKeyOXLUBKLWJSBXIV-UHFFFAOYSA-N
XLogP5.82
TPSA104.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.68
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze ethyl 2-[18-(cyanomethyl)-12-(isocyanomethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl]-1H-indole-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[18-(cyanomethyl)-12-(isocyanomethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl]-1H-indole-6-carboxylate?
The IUPAC name of ethyl 2-[18-(cyanomethyl)-12-(isocyanomethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl]-1H-indole-6-carboxylate (CID 23400636) is ethyl 2-[18-(cyanomethyl)-12-(isocyanomethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl]-1H-indole-6-carboxylate.
What is the SMILES notation for ethyl 2-[18-(cyanomethyl)-12-(isocyanomethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl]-1H-indole-6-carboxylate?
The canonical SMILES for ethyl 2-[18-(cyanomethyl)-12-(isocyanomethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl]-1H-indole-6-carboxylate is [C-]#[N+]CN1CCOCCN(CC#N)c2ccc(C)cc2OCCOc2cc(-c3cc4ccc(C(=O)OCC)cc4[nH]3)ccc21.
What is the InChIKey of ethyl 2-[18-(cyanomethyl)-12-(isocyanomethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl]-1H-indole-6-carboxylate?
The InChIKey is OXLUBKLWJSBXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O5/c1-4-42-34(40)27-7-6-25-20-28(37-29(25)21-27)26-8-10-31-33(22-26)44-18-17-43-32-19-24(2)5-9-30(32)38(12-11-35)13-15-41-16-14-39(31)23-36-3/h5-10,19-22,37H,4,12-18,23H2,1-2H3.
What are the key properties of ethyl 2-[18-(cyanomethyl)-12-(isocyanomethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl]-1H-indole-6-carboxylate?
ethyl 2-[18-(cyanomethyl)-12-(isocyanomethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl]-1H-indole-6-carboxylate has a molecular weight of 593.68 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[18-(cyanomethyl)-12-(isocyanomethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl]-1H-indole-6-carboxylate is sourced from PubChem (CID 23400636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).