[5-chloro-2-methyl-1-(1-methylsulfanylpropan-2-yl)indol-3-yl]-phenylmethanone

C20H20ClNOS — CID 70528138

IUPAC[5-chloro-2-methyl-1-(1-methylsulfanylpropan-2-yl)indol-3-yl]-phenylmethanone
SMILESCSCC(C)n1c(C)c(C(=O)c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C20H20ClNOS/c1-13(12-24-3)22-14(2)19(17-11-16(21)9-10-18(17)22)20(23)15-7-5-4-6-8-15/h4-11,13H,12H2,1-3H3
InChIKeyCBXHHQQAXGHPQV-UHFFFAOYSA-N
MW357.91 g/mol
LogP5.76
Rot. Bonds5

About [5-chloro-2-methyl-1-(1-methylsulfanylpropan-2-yl)indol-3-yl]-phenylmethanone

[5-chloro-2-methyl-1-(1-methylsulfanylpropan-2-yl)indol-3-yl]-phenylmethanone (PubChem CID 70528138) has the molecular formula C20H20ClNOS and a molecular weight of 357.91 g/mol. Its IUPAC name is [5-chloro-2-methyl-1-(1-methylsulfanylpropan-2-yl)indol-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-chloro-2-methyl-1-(1-methylsulfanylpropan-2-yl)indol-3-yl]-phenylmethanone
PubChem CID70528138
Molecular FormulaC20H20ClNOS
Molecular Weight357.91 g/mol
Exact Mass357.10
IUPAC Name[5-chloro-2-methyl-1-(1-methylsulfanylpropan-2-yl)indol-3-yl]-phenylmethanone
SMILESCSCC(C)n1c(C)c(C(=O)c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C20H20ClNOS/c1-13(12-24-3)22-14(2)19(17-11-16(21)9-10-18(17)22)20(23)15-7-5-4-6-8-15/h4-11,13H,12H2,1-3H3
InChIKeyCBXHHQQAXGHPQV-UHFFFAOYSA-N
XLogP5.76
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.91
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-methyl-1-(1-methylsulfanylpropan-2-yl)indol-3-yl]-phenylmethanone?
The IUPAC name of [5-chloro-2-methyl-1-(1-methylsulfanylpropan-2-yl)indol-3-yl]-phenylmethanone (CID 70528138) is [5-chloro-2-methyl-1-(1-methylsulfanylpropan-2-yl)indol-3-yl]-phenylmethanone.
What is the SMILES notation for [5-chloro-2-methyl-1-(1-methylsulfanylpropan-2-yl)indol-3-yl]-phenylmethanone?
The canonical SMILES for [5-chloro-2-methyl-1-(1-methylsulfanylpropan-2-yl)indol-3-yl]-phenylmethanone is CSCC(C)n1c(C)c(C(=O)c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of [5-chloro-2-methyl-1-(1-methylsulfanylpropan-2-yl)indol-3-yl]-phenylmethanone?
The InChIKey is CBXHHQQAXGHPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNOS/c1-13(12-24-3)22-14(2)19(17-11-16(21)9-10-18(17)22)20(23)15-7-5-4-6-8-15/h4-11,13H,12H2,1-3H3.
What are the key properties of [5-chloro-2-methyl-1-(1-methylsulfanylpropan-2-yl)indol-3-yl]-phenylmethanone?
[5-chloro-2-methyl-1-(1-methylsulfanylpropan-2-yl)indol-3-yl]-phenylmethanone has a molecular weight of 357.91 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-methyl-1-(1-methylsulfanylpropan-2-yl)indol-3-yl]-phenylmethanone is sourced from PubChem (CID 70528138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).