[5'-(5-cyano-1-methylpyrrol-2-yl)spiro[cyclohexane-1,3'-indole]-2'-yl]cyanamide;N-ethylethanamine

C24H30N6 — CID 86601520

IUPAC[5'-(5-cyano-1-methylpyrrol-2-yl)spiro[cyclohexane-1,3'-indole]-2'-yl]cyanamide;N-ethylethanamine
SMILESCCNCC.Cn1c(C#N)ccc1-c1ccc2c(c1)C1(CCCCC1)C(NC#N)=N2
InChIInChI=1S/C20H19N5.C4H11N/c1-25-15(12-21)6-8-18(25)14-5-7-17-16(11-14)20(9-3-2-4-10-20)19(24-17)23-13-22;1-3-5-4-2/h5-8,11H,2-4,9-10H2,1H3,(H,23,24);5H,3-4H2,1-2H3
InChIKeyGDELHTBWFUUGHW-UHFFFAOYSA-N
MW402.55 g/mol
LogP4.50
Rot. Bonds3

About [5'-(5-cyano-1-methylpyrrol-2-yl)spiro[cyclohexane-1,3'-indole]-2'-yl]cyanamide;N-ethylethanamine

[5'-(5-cyano-1-methylpyrrol-2-yl)spiro[cyclohexane-1,3'-indole]-2'-yl]cyanamide;N-ethylethanamine (PubChem CID 86601520) has the molecular formula C24H30N6 and a molecular weight of 402.55 g/mol. Its IUPAC name is [5'-(5-cyano-1-methylpyrrol-2-yl)spiro[cyclohexane-1,3'-indole]-2'-yl]cyanamide;N-ethylethanamine.

Molecular Properties

Compound Name[5'-(5-cyano-1-methylpyrrol-2-yl)spiro[cyclohexane-1,3'-indole]-2'-yl]cyanamide;N-ethylethanamine
PubChem CID86601520
Molecular FormulaC24H30N6
Molecular Weight402.55 g/mol
Exact Mass402.25
IUPAC Name[5'-(5-cyano-1-methylpyrrol-2-yl)spiro[cyclohexane-1,3'-indole]-2'-yl]cyanamide;N-ethylethanamine
SMILESCCNCC.Cn1c(C#N)ccc1-c1ccc2c(c1)C1(CCCCC1)C(NC#N)=N2
InChIInChI=1S/C20H19N5.C4H11N/c1-25-15(12-21)6-8-18(25)14-5-7-17-16(11-14)20(9-3-2-4-10-20)19(24-17)23-13-22;1-3-5-4-2/h5-8,11H,2-4,9-10H2,1H3,(H,23,24);5H,3-4H2,1-2H3
InChIKeyGDELHTBWFUUGHW-UHFFFAOYSA-N
XLogP4.50
TPSA88.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5'-(5-cyano-1-methylpyrrol-2-yl)spiro[cyclohexane-1,3'-indole]-2'-yl]cyanamide;N-ethylethanamine?
The IUPAC name of [5'-(5-cyano-1-methylpyrrol-2-yl)spiro[cyclohexane-1,3'-indole]-2'-yl]cyanamide;N-ethylethanamine (CID 86601520) is [5'-(5-cyano-1-methylpyrrol-2-yl)spiro[cyclohexane-1,3'-indole]-2'-yl]cyanamide;N-ethylethanamine.
What is the SMILES notation for [5'-(5-cyano-1-methylpyrrol-2-yl)spiro[cyclohexane-1,3'-indole]-2'-yl]cyanamide;N-ethylethanamine?
The canonical SMILES for [5'-(5-cyano-1-methylpyrrol-2-yl)spiro[cyclohexane-1,3'-indole]-2'-yl]cyanamide;N-ethylethanamine is CCNCC.Cn1c(C#N)ccc1-c1ccc2c(c1)C1(CCCCC1)C(NC#N)=N2.
What is the InChIKey of [5'-(5-cyano-1-methylpyrrol-2-yl)spiro[cyclohexane-1,3'-indole]-2'-yl]cyanamide;N-ethylethanamine?
The InChIKey is GDELHTBWFUUGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5.C4H11N/c1-25-15(12-21)6-8-18(25)14-5-7-17-16(11-14)20(9-3-2-4-10-20)19(24-17)23-13-22;1-3-5-4-2/h5-8,11H,2-4,9-10H2,1H3,(H,23,24);5H,3-4H2,1-2H3.
What are the key properties of [5'-(5-cyano-1-methylpyrrol-2-yl)spiro[cyclohexane-1,3'-indole]-2'-yl]cyanamide;N-ethylethanamine?
[5'-(5-cyano-1-methylpyrrol-2-yl)spiro[cyclohexane-1,3'-indole]-2'-yl]cyanamide;N-ethylethanamine has a molecular weight of 402.55 g/mol, XLogP of 4.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5'-(5-cyano-1-methylpyrrol-2-yl)spiro[cyclohexane-1,3'-indole]-2'-yl]cyanamide;N-ethylethanamine is sourced from PubChem (CID 86601520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).