ethyl N-[3-[3-cyano-1-ethyl-6-[3-(triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate

C25H26N6O3 — CID 58694153

IUPACethyl N-[3-[3-cyano-1-ethyl-6-[3-(triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(-c2c(C#N)c3ccc(OCCCn4ccnn4)cc3n2CC)c1
InChIInChI=1S/C25H26N6O3/c1-3-31-23-16-20(34-14-6-12-30-13-11-27-29-30)9-10-21(23)22(17-26)24(31)18-7-5-8-19(15-18)28-25(32)33-4-2/h5,7-11,13,15-16H,3-4,6,12,14H2,1-2H3,(H,28,32)
InChIKeyPVKKXJUUJMYOJG-UHFFFAOYSA-N
MW458.52 g/mol
LogP4.83
Rot. Bonds9

About ethyl N-[3-[3-cyano-1-ethyl-6-[3-(triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate

ethyl N-[3-[3-cyano-1-ethyl-6-[3-(triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate (PubChem CID 58694153) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is ethyl N-[3-[3-cyano-1-ethyl-6-[3-(triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[3-cyano-1-ethyl-6-[3-(triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate
PubChem CID58694153
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC Nameethyl N-[3-[3-cyano-1-ethyl-6-[3-(triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(-c2c(C#N)c3ccc(OCCCn4ccnn4)cc3n2CC)c1
InChIInChI=1S/C25H26N6O3/c1-3-31-23-16-20(34-14-6-12-30-13-11-27-29-30)9-10-21(23)22(17-26)24(31)18-7-5-8-19(15-18)28-25(32)33-4-2/h5,7-11,13,15-16H,3-4,6,12,14H2,1-2H3,(H,28,32)
InChIKeyPVKKXJUUJMYOJG-UHFFFAOYSA-N
XLogP4.83
TPSA106.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[3-cyano-1-ethyl-6-[3-(triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate?
The IUPAC name of ethyl N-[3-[3-cyano-1-ethyl-6-[3-(triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate (CID 58694153) is ethyl N-[3-[3-cyano-1-ethyl-6-[3-(triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[3-[3-cyano-1-ethyl-6-[3-(triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate?
The canonical SMILES for ethyl N-[3-[3-cyano-1-ethyl-6-[3-(triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate is CCOC(=O)Nc1cccc(-c2c(C#N)c3ccc(OCCCn4ccnn4)cc3n2CC)c1.
What is the InChIKey of ethyl N-[3-[3-cyano-1-ethyl-6-[3-(triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate?
The InChIKey is PVKKXJUUJMYOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-3-31-23-16-20(34-14-6-12-30-13-11-27-29-30)9-10-21(23)22(17-26)24(31)18-7-5-8-19(15-18)28-25(32)33-4-2/h5,7-11,13,15-16H,3-4,6,12,14H2,1-2H3,(H,28,32).
What are the key properties of ethyl N-[3-[3-cyano-1-ethyl-6-[3-(triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate?
ethyl N-[3-[3-cyano-1-ethyl-6-[3-(triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate has a molecular weight of 458.52 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[3-cyano-1-ethyl-6-[3-(triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 58694153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).