1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine

C22H23FN4OS — CID 111788593

IUPAC1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
SMILESFc1ccc2[nH]cc(CCN/C(=N/Cc3cccs3)NCCc3ccco3)c2c1
InChIInChI=1S/C22H23FN4OS/c23-17-5-6-21-20(13-17)16(14-26-21)7-9-24-22(27-15-19-4-2-12-29-19)25-10-8-18-3-1-11-28-18/h1-6,11-14,26H,7-10,15H2,(H2,24,25,27)
InChIKeyKUBDSSOINCEVDM-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.48
Rot. Bonds8

About 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine

1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine (PubChem CID 111788593) has the molecular formula C22H23FN4OS and a molecular weight of 410.52 g/mol. Its IUPAC name is 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
PubChem CID111788593
Molecular FormulaC22H23FN4OS
Molecular Weight410.52 g/mol
Exact Mass410.16
IUPAC Name1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
SMILESFc1ccc2[nH]cc(CCN/C(=N/Cc3cccs3)NCCc3ccco3)c2c1
InChIInChI=1S/C22H23FN4OS/c23-17-5-6-21-20(13-17)16(14-26-21)7-9-24-22(27-15-19-4-2-12-29-19)25-10-8-18-3-1-11-28-18/h1-6,11-14,26H,7-10,15H2,(H2,24,25,27)
InChIKeyKUBDSSOINCEVDM-UHFFFAOYSA-N
XLogP4.48
TPSA65.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-2-(furan-2-ylmethylsulfanylmethyl)-1H-pyrrolo[2,3-b]pyridine
CID 11473204
N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-6-(5-methylfuran-2-yl)thieno[3,2-d]pyrimidin-4-amine
CID 25161160
3-(ethenylamino)-N'-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-5-(5-methylfuran-2-yl)thiophene-2-carboximidamide
CID 89210176
3-(5-fluoro-1H-indol-3-yl)-1-(furan-3-ylmethyl)-2-oxothieno[2,3-b][1,4]thiazine-6-carboxamide
CID 176235142
N-(furan-2-ylmethyl)-2-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2134823
3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(furan-2-ylmethyl)-3-thiophen-2-ylpropanamide
CID 4516584
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-(phenylsulfanylmethyl)furan-3-carboxamide
CID 4897660
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N-(furan-2-ylmethyl)thiophene-2-sulfonamide
CID 4979654
N'-[2-(4-Fluorobenzenesulfonyl)-2-(furan-2-YL)ethyl]-N-[2-(1H-indol-3-YL)ethyl]ethanediamide
CID 22584616
N-(4-fluorophenyl)-4-(furan-2-yl)-3-[2-(1H-indol-3-yl)ethyl]-1,3-thiazol-2-imine
CID 23991017
N-(2-fluorophenyl)-4-(furan-2-yl)-3-[2-(1H-indol-3-yl)ethyl]-1,3-thiazol-2-imine
CID 24098622
N-(2,4-difluorophenyl)-4-(furan-2-yl)-3-[2-(1H-indol-3-yl)ethyl]-1,3-thiazol-2-imine
CID 24132353

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine (CID 111788593) is 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine is Fc1ccc2[nH]cc(CCN/C(=N/Cc3cccs3)NCCc3ccco3)c2c1.
What is the InChIKey of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine?
The InChIKey is KUBDSSOINCEVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4OS/c23-17-5-6-21-20(13-17)16(14-26-21)7-9-24-22(27-15-19-4-2-12-29-19)25-10-8-18-3-1-11-28-18/h1-6,11-14,26H,7-10,15H2,(H2,24,25,27).
What are the key properties of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine?
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine has a molecular weight of 410.52 g/mol, XLogP of 4.48, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111788593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).