1-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5-fluoroindole-2,3-dione

C16H14ClFN2O2S — CID 9171408

IUPAC1-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5-fluoroindole-2,3-dione
SMILESCCN(Cc1ccc(Cl)s1)CN1C(=O)C(=O)c2cc(F)ccc21
InChIInChI=1S/C16H14ClFN2O2S/c1-2-19(8-11-4-6-14(17)23-11)9-20-13-5-3-10(18)7-12(13)15(21)16(20)22/h3-7H,2,8-9H2,1H3
InChIKeyISPWRPLWCUVHDT-UHFFFAOYSA-N
MW352.82 g/mol
LogP3.55
Rot. Bonds5

About 1-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5-fluoroindole-2,3-dione

1-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5-fluoroindole-2,3-dione (PubChem CID 9171408) has the molecular formula C16H14ClFN2O2S and a molecular weight of 352.82 g/mol. Its IUPAC name is 1-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5-fluoroindole-2,3-dione.

Molecular Properties

Compound Name1-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5-fluoroindole-2,3-dione
PubChem CID9171408
Molecular FormulaC16H14ClFN2O2S
Molecular Weight352.82 g/mol
Exact Mass352.04
IUPAC Name1-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5-fluoroindole-2,3-dione
SMILESCCN(Cc1ccc(Cl)s1)CN1C(=O)C(=O)c2cc(F)ccc21
InChIInChI=1S/C16H14ClFN2O2S/c1-2-19(8-11-4-6-14(17)23-11)9-20-13-5-3-10(18)7-12(13)15(21)16(20)22/h3-7H,2,8-9H2,1H3
InChIKeyISPWRPLWCUVHDT-UHFFFAOYSA-N
XLogP3.55
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5-fluoroindole-2,3-dione?
The IUPAC name of 1-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5-fluoroindole-2,3-dione (CID 9171408) is 1-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5-fluoroindole-2,3-dione.
What is the SMILES notation for 1-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5-fluoroindole-2,3-dione?
The canonical SMILES for 1-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5-fluoroindole-2,3-dione is CCN(Cc1ccc(Cl)s1)CN1C(=O)C(=O)c2cc(F)ccc21.
What is the InChIKey of 1-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5-fluoroindole-2,3-dione?
The InChIKey is ISPWRPLWCUVHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O2S/c1-2-19(8-11-4-6-14(17)23-11)9-20-13-5-3-10(18)7-12(13)15(21)16(20)22/h3-7H,2,8-9H2,1H3.
What are the key properties of 1-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5-fluoroindole-2,3-dione?
1-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5-fluoroindole-2,3-dione has a molecular weight of 352.82 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5-fluoroindole-2,3-dione is sourced from PubChem (CID 9171408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).