ethyl 6-cyano-3-formyl-1-(naphthalen-1-ylmethyl)indole-2-carboxylate

C24H18N2O3 — CID 146459917

IUPACethyl 6-cyano-3-formyl-1-(naphthalen-1-ylmethyl)indole-2-carboxylate
SMILESCCOC(=O)c1c(C=O)c2ccc(C#N)cc2n1Cc1cccc2ccccc12
InChIInChI=1S/C24H18N2O3/c1-2-29-24(28)23-21(15-27)20-11-10-16(13-25)12-22(20)26(23)14-18-8-5-7-17-6-3-4-9-19(17)18/h3-12,15H,2,14H2,1H3
InChIKeyUXBZAOADEOGCLC-UHFFFAOYSA-N
MW382.42 g/mol
LogP4.70
Rot. Bonds5

About ethyl 6-cyano-3-formyl-1-(naphthalen-1-ylmethyl)indole-2-carboxylate

ethyl 6-cyano-3-formyl-1-(naphthalen-1-ylmethyl)indole-2-carboxylate (PubChem CID 146459917) has the molecular formula C24H18N2O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is ethyl 6-cyano-3-formyl-1-(naphthalen-1-ylmethyl)indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-cyano-3-formyl-1-(naphthalen-1-ylmethyl)indole-2-carboxylate
PubChem CID146459917
Molecular FormulaC24H18N2O3
Molecular Weight382.42 g/mol
Exact Mass382.13
IUPAC Nameethyl 6-cyano-3-formyl-1-(naphthalen-1-ylmethyl)indole-2-carboxylate
SMILESCCOC(=O)c1c(C=O)c2ccc(C#N)cc2n1Cc1cccc2ccccc12
InChIInChI=1S/C24H18N2O3/c1-2-29-24(28)23-21(15-27)20-11-10-16(13-25)12-22(20)26(23)14-18-8-5-7-17-6-3-4-9-19(17)18/h3-12,15H,2,14H2,1H3
InChIKeyUXBZAOADEOGCLC-UHFFFAOYSA-N
XLogP4.70
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-cyano-3-formyl-1-(naphthalen-1-ylmethyl)indole-2-carboxylate?
The IUPAC name of ethyl 6-cyano-3-formyl-1-(naphthalen-1-ylmethyl)indole-2-carboxylate (CID 146459917) is ethyl 6-cyano-3-formyl-1-(naphthalen-1-ylmethyl)indole-2-carboxylate.
What is the SMILES notation for ethyl 6-cyano-3-formyl-1-(naphthalen-1-ylmethyl)indole-2-carboxylate?
The canonical SMILES for ethyl 6-cyano-3-formyl-1-(naphthalen-1-ylmethyl)indole-2-carboxylate is CCOC(=O)c1c(C=O)c2ccc(C#N)cc2n1Cc1cccc2ccccc12.
What is the InChIKey of ethyl 6-cyano-3-formyl-1-(naphthalen-1-ylmethyl)indole-2-carboxylate?
The InChIKey is UXBZAOADEOGCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O3/c1-2-29-24(28)23-21(15-27)20-11-10-16(13-25)12-22(20)26(23)14-18-8-5-7-17-6-3-4-9-19(17)18/h3-12,15H,2,14H2,1H3.
What are the key properties of ethyl 6-cyano-3-formyl-1-(naphthalen-1-ylmethyl)indole-2-carboxylate?
ethyl 6-cyano-3-formyl-1-(naphthalen-1-ylmethyl)indole-2-carboxylate has a molecular weight of 382.42 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-cyano-3-formyl-1-(naphthalen-1-ylmethyl)indole-2-carboxylate is sourced from PubChem (CID 146459917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).