1-[(E)-(5-cyano-7-ethyl-1H-indol-3-yl)methylideneamino]-2-(2-pyridin-3-ylethyl)guanidine

C20H21N7 — CID 166633444

IUPAC1-[(E)-(5-cyano-7-ethyl-1H-indol-3-yl)methylideneamino]-2-(2-pyridin-3-ylethyl)guanidine
SMILESCCc1cc(C#N)cc2c(/C=N/N/C(N)=N/CCc3cccnc3)c[nH]c12
InChIInChI=1S/C20H21N7/c1-2-16-8-15(10-21)9-18-17(12-25-19(16)18)13-26-27-20(22)24-7-5-14-4-3-6-23-11-14/h3-4,6,8-9,11-13,25H,2,5,7H2,1H3,(H3,22,24,27)/b26-13+
InChIKeyIXVWWQZWOYJKFK-LGJNPRDNSA-N
MW359.44 g/mol
LogP2.48
Rot. Bonds6

About 1-[(E)-(5-cyano-7-ethyl-1H-indol-3-yl)methylideneamino]-2-(2-pyridin-3-ylethyl)guanidine

1-[(E)-(5-cyano-7-ethyl-1H-indol-3-yl)methylideneamino]-2-(2-pyridin-3-ylethyl)guanidine (PubChem CID 166633444) has the molecular formula C20H21N7 and a molecular weight of 359.44 g/mol. Its IUPAC name is 1-[(E)-(5-cyano-7-ethyl-1H-indol-3-yl)methylideneamino]-2-(2-pyridin-3-ylethyl)guanidine.

Molecular Properties

Compound Name1-[(E)-(5-cyano-7-ethyl-1H-indol-3-yl)methylideneamino]-2-(2-pyridin-3-ylethyl)guanidine
PubChem CID166633444
Molecular FormulaC20H21N7
Molecular Weight359.44 g/mol
Exact Mass359.19
IUPAC Name1-[(E)-(5-cyano-7-ethyl-1H-indol-3-yl)methylideneamino]-2-(2-pyridin-3-ylethyl)guanidine
SMILESCCc1cc(C#N)cc2c(/C=N/N/C(N)=N/CCc3cccnc3)c[nH]c12
InChIInChI=1S/C20H21N7/c1-2-16-8-15(10-21)9-18-17(12-25-19(16)18)13-26-27-20(22)24-7-5-14-4-3-6-23-11-14/h3-4,6,8-9,11-13,25H,2,5,7H2,1H3,(H3,22,24,27)/b26-13+
InChIKeyIXVWWQZWOYJKFK-LGJNPRDNSA-N
XLogP2.48
TPSA115.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-Methyltryptamine
CID 15760
Indole-5-carbonitrile
CID 27513
3-(2-(4-Pyridyl)ethyl)indole
CID 27934
Alx-0646
CID 9860595
Paprotrain
CID 12248889
3-(4-pyridyl)-1H-indole
CID 644354
8-Dipropylamino-6,7,8,9-tetrahydro-3H-benzo[e]indole-1-carbonitrile
CID 9994674
5-Methyl-N,N-dimethyltryptamine
CID 1837
3-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole-5-carbonitrile
CID 14973216
5-Ethyl-N,N-dimethyl-1H-indole-3-ethanamine
CID 10775128
2-methyl-3-(pyridin-4-yl)-1H-indole
CID 11962095
5-[4-(Pyridin-4-ylmethyl)phenyl]-1H-indole
CID 46901927

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(5-cyano-7-ethyl-1H-indol-3-yl)methylideneamino]-2-(2-pyridin-3-ylethyl)guanidine?
The IUPAC name of 1-[(E)-(5-cyano-7-ethyl-1H-indol-3-yl)methylideneamino]-2-(2-pyridin-3-ylethyl)guanidine (CID 166633444) is 1-[(E)-(5-cyano-7-ethyl-1H-indol-3-yl)methylideneamino]-2-(2-pyridin-3-ylethyl)guanidine.
What is the SMILES notation for 1-[(E)-(5-cyano-7-ethyl-1H-indol-3-yl)methylideneamino]-2-(2-pyridin-3-ylethyl)guanidine?
The canonical SMILES for 1-[(E)-(5-cyano-7-ethyl-1H-indol-3-yl)methylideneamino]-2-(2-pyridin-3-ylethyl)guanidine is CCc1cc(C#N)cc2c(/C=N/N/C(N)=N/CCc3cccnc3)c[nH]c12.
What is the InChIKey of 1-[(E)-(5-cyano-7-ethyl-1H-indol-3-yl)methylideneamino]-2-(2-pyridin-3-ylethyl)guanidine?
The InChIKey is IXVWWQZWOYJKFK-LGJNPRDNSA-N. The full InChI is InChI=1S/C20H21N7/c1-2-16-8-15(10-21)9-18-17(12-25-19(16)18)13-26-27-20(22)24-7-5-14-4-3-6-23-11-14/h3-4,6,8-9,11-13,25H,2,5,7H2,1H3,(H3,22,24,27)/b26-13+.
What are the key properties of 1-[(E)-(5-cyano-7-ethyl-1H-indol-3-yl)methylideneamino]-2-(2-pyridin-3-ylethyl)guanidine?
1-[(E)-(5-cyano-7-ethyl-1H-indol-3-yl)methylideneamino]-2-(2-pyridin-3-ylethyl)guanidine has a molecular weight of 359.44 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(5-cyano-7-ethyl-1H-indol-3-yl)methylideneamino]-2-(2-pyridin-3-ylethyl)guanidine is sourced from PubChem (CID 166633444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).