4-chloro-7-fluoro-1-[[methyl(1-thiophen-2-ylethyl)amino]methyl]indole-2,3-dione

C16H14ClFN2O2S — CID 42885866

IUPAC4-chloro-7-fluoro-1-[[methyl(1-thiophen-2-ylethyl)amino]methyl]indole-2,3-dione
SMILESCC(c1cccs1)N(C)CN1C(=O)C(=O)c2c(Cl)ccc(F)c21
InChIInChI=1S/C16H14ClFN2O2S/c1-9(12-4-3-7-23-12)19(2)8-20-14-11(18)6-5-10(17)13(14)15(21)16(20)22/h3-7,9H,8H2,1-2H3
InChIKeyBBLDILOLQKWDPV-UHFFFAOYSA-N
MW352.82 g/mol
LogP3.72
Rot. Bonds4

About 4-chloro-7-fluoro-1-[[methyl(1-thiophen-2-ylethyl)amino]methyl]indole-2,3-dione

4-chloro-7-fluoro-1-[[methyl(1-thiophen-2-ylethyl)amino]methyl]indole-2,3-dione (PubChem CID 42885866) has the molecular formula C16H14ClFN2O2S and a molecular weight of 352.82 g/mol. Its IUPAC name is 4-chloro-7-fluoro-1-[[methyl(1-thiophen-2-ylethyl)amino]methyl]indole-2,3-dione.

Molecular Properties

Compound Name4-chloro-7-fluoro-1-[[methyl(1-thiophen-2-ylethyl)amino]methyl]indole-2,3-dione
PubChem CID42885866
Molecular FormulaC16H14ClFN2O2S
Molecular Weight352.82 g/mol
Exact Mass352.04
IUPAC Name4-chloro-7-fluoro-1-[[methyl(1-thiophen-2-ylethyl)amino]methyl]indole-2,3-dione
SMILESCC(c1cccs1)N(C)CN1C(=O)C(=O)c2c(Cl)ccc(F)c21
InChIInChI=1S/C16H14ClFN2O2S/c1-9(12-4-3-7-23-12)19(2)8-20-14-11(18)6-5-10(17)13(14)15(21)16(20)22/h3-7,9H,8H2,1-2H3
InChIKeyBBLDILOLQKWDPV-UHFFFAOYSA-N
XLogP3.72
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 53.72
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 4-chloro-7-fluoro-1-[[methyl(1-thiophen-2-ylethyl)amino]methyl]indole-2,3-dione?
The IUPAC name of 4-chloro-7-fluoro-1-[[methyl(1-thiophen-2-ylethyl)amino]methyl]indole-2,3-dione (CID 42885866) is 4-chloro-7-fluoro-1-[[methyl(1-thiophen-2-ylethyl)amino]methyl]indole-2,3-dione.
What is the SMILES notation for 4-chloro-7-fluoro-1-[[methyl(1-thiophen-2-ylethyl)amino]methyl]indole-2,3-dione?
The canonical SMILES for 4-chloro-7-fluoro-1-[[methyl(1-thiophen-2-ylethyl)amino]methyl]indole-2,3-dione is CC(c1cccs1)N(C)CN1C(=O)C(=O)c2c(Cl)ccc(F)c21.
What is the InChIKey of 4-chloro-7-fluoro-1-[[methyl(1-thiophen-2-ylethyl)amino]methyl]indole-2,3-dione?
The InChIKey is BBLDILOLQKWDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O2S/c1-9(12-4-3-7-23-12)19(2)8-20-14-11(18)6-5-10(17)13(14)15(21)16(20)22/h3-7,9H,8H2,1-2H3.
What are the key properties of 4-chloro-7-fluoro-1-[[methyl(1-thiophen-2-ylethyl)amino]methyl]indole-2,3-dione?
4-chloro-7-fluoro-1-[[methyl(1-thiophen-2-ylethyl)amino]methyl]indole-2,3-dione has a molecular weight of 352.82 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-fluoro-1-[[methyl(1-thiophen-2-ylethyl)amino]methyl]indole-2,3-dione is sourced from PubChem (CID 42885866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).