5-chloro-1-methyl-N-[3-(4-methylsulfanylphenyl)oxolan-3-yl]indole-2-carboxamide

C21H21ClN2O2S — CID 166356134

IUPAC5-chloro-1-methyl-N-[3-(4-methylsulfanylphenyl)oxolan-3-yl]indole-2-carboxamide
SMILESCSc1ccc(C2(NC(=O)c3cc4cc(Cl)ccc4n3C)CCOC2)cc1
InChIInChI=1S/C21H21ClN2O2S/c1-24-18-8-5-16(22)11-14(18)12-19(24)20(25)23-21(9-10-26-13-21)15-3-6-17(27-2)7-4-15/h3-8,11-12H,9-10,13H2,1-2H3,(H,23,25)
InChIKeyNAAKLSKUHZJIRR-UHFFFAOYSA-N
MW400.93 g/mol
LogP4.60
Rot. Bonds4

About 5-chloro-1-methyl-N-[3-(4-methylsulfanylphenyl)oxolan-3-yl]indole-2-carboxamide

5-chloro-1-methyl-N-[3-(4-methylsulfanylphenyl)oxolan-3-yl]indole-2-carboxamide (PubChem CID 166356134) has the molecular formula C21H21ClN2O2S and a molecular weight of 400.93 g/mol. Its IUPAC name is 5-chloro-1-methyl-N-[3-(4-methylsulfanylphenyl)oxolan-3-yl]indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-1-methyl-N-[3-(4-methylsulfanylphenyl)oxolan-3-yl]indole-2-carboxamide
PubChem CID166356134
Molecular FormulaC21H21ClN2O2S
Molecular Weight400.93 g/mol
Exact Mass400.10
IUPAC Name5-chloro-1-methyl-N-[3-(4-methylsulfanylphenyl)oxolan-3-yl]indole-2-carboxamide
SMILESCSc1ccc(C2(NC(=O)c3cc4cc(Cl)ccc4n3C)CCOC2)cc1
InChIInChI=1S/C21H21ClN2O2S/c1-24-18-8-5-16(22)11-14(18)12-19(24)20(25)23-21(9-10-26-13-21)15-3-6-17(27-2)7-4-15/h3-8,11-12H,9-10,13H2,1-2H3,(H,23,25)
InChIKeyNAAKLSKUHZJIRR-UHFFFAOYSA-N
XLogP4.60
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.93
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-methyl-N-[3-(4-methylsulfanylphenyl)oxolan-3-yl]indole-2-carboxamide?
The IUPAC name of 5-chloro-1-methyl-N-[3-(4-methylsulfanylphenyl)oxolan-3-yl]indole-2-carboxamide (CID 166356134) is 5-chloro-1-methyl-N-[3-(4-methylsulfanylphenyl)oxolan-3-yl]indole-2-carboxamide.
What is the SMILES notation for 5-chloro-1-methyl-N-[3-(4-methylsulfanylphenyl)oxolan-3-yl]indole-2-carboxamide?
The canonical SMILES for 5-chloro-1-methyl-N-[3-(4-methylsulfanylphenyl)oxolan-3-yl]indole-2-carboxamide is CSc1ccc(C2(NC(=O)c3cc4cc(Cl)ccc4n3C)CCOC2)cc1.
What is the InChIKey of 5-chloro-1-methyl-N-[3-(4-methylsulfanylphenyl)oxolan-3-yl]indole-2-carboxamide?
The InChIKey is NAAKLSKUHZJIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2S/c1-24-18-8-5-16(22)11-14(18)12-19(24)20(25)23-21(9-10-26-13-21)15-3-6-17(27-2)7-4-15/h3-8,11-12H,9-10,13H2,1-2H3,(H,23,25).
What are the key properties of 5-chloro-1-methyl-N-[3-(4-methylsulfanylphenyl)oxolan-3-yl]indole-2-carboxamide?
5-chloro-1-methyl-N-[3-(4-methylsulfanylphenyl)oxolan-3-yl]indole-2-carboxamide has a molecular weight of 400.93 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-methyl-N-[3-(4-methylsulfanylphenyl)oxolan-3-yl]indole-2-carboxamide is sourced from PubChem (CID 166356134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).