[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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Related Compounds

5-(3-benzylpyrrolidin-3-yl)-1H-indole-2-carbonitrile
CID 44216880
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(1,5-dimethylpyrrol-2-yl)aniline
CID 22493233
2-[(Cyclohexylamino)methyl]-1-methyl-1H-indole-3-carbonitrile
CID 598160
2-(9-Ethyl-1-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-N,N-dimethylethan-1-amine--hydrogen chloride (1/1)
CID 42893
Carbazole-1-ethylamine, 1,2,3,4-tetrahydro-1,9-diethyl-N,N-dimethyl-, hydrobromide
CID 42895
Carbazole-1-ethylamine, 1,2,3,4-tetrahydro-N,N,1,9-tetramethyl-, hydrochloride
CID 42897
N,N-Dimethyl-2-(1-methyl-9-propyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl)ethan-1-amine--hydrogen chloride (1/1)
CID 42899
2-(9-Ethyl-1-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-N-methylethan-1-amine--hydrogen chloride (1/1)
CID 42901
4-(9-Ethylcarbazol-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 2997614
3-[6-(3-Cyanophenyl)-9-methylcarbazol-3-yl]benzenecarboximidamide
CID 155512290
9-Pentylcarbazole-3-carbonitrile
CID 73355624
3,6-Bis(2-imidazolinyl)-9-methylcarbazole
CID 401966

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).