3-[3-tert-butylsulfanyl-5-methoxy-1-[(4-methylphenyl)methyl]indol-2-yl]-N,N',2,2-tetramethylpropanimidamide

C28H39N3OS — CID 170090943

IUPAC3-[3-tert-butylsulfanyl-5-methoxy-1-[(4-methylphenyl)methyl]indol-2-yl]-N,N',2,2-tetramethylpropanimidamide
SMILESC/N=C(\NC)C(C)(C)Cc1c(SC(C)(C)C)c2cc(OC)ccc2n1Cc1ccc(C)cc1
InChIInChI=1S/C28H39N3OS/c1-19-10-12-20(13-11-19)18-31-23-15-14-21(32-9)16-22(23)25(33-27(2,3)4)24(31)17-28(5,6)26(29-7)30-8/h10-16H,17-18H2,1-9H3,(H,29,30)
InChIKeyVLFOVPDTCKXLJD-UHFFFAOYSA-N
MW465.71 g/mol
LogP6.71
Rot. Bonds7

About 3-[3-tert-butylsulfanyl-5-methoxy-1-[(4-methylphenyl)methyl]indol-2-yl]-N,N',2,2-tetramethylpropanimidamide

3-[3-tert-butylsulfanyl-5-methoxy-1-[(4-methylphenyl)methyl]indol-2-yl]-N,N',2,2-tetramethylpropanimidamide (PubChem CID 170090943) has the molecular formula C28H39N3OS and a molecular weight of 465.71 g/mol. Its IUPAC name is 3-[3-tert-butylsulfanyl-5-methoxy-1-[(4-methylphenyl)methyl]indol-2-yl]-N,N',2,2-tetramethylpropanimidamide.

Molecular Properties

Compound Name3-[3-tert-butylsulfanyl-5-methoxy-1-[(4-methylphenyl)methyl]indol-2-yl]-N,N',2,2-tetramethylpropanimidamide
PubChem CID170090943
Molecular FormulaC28H39N3OS
Molecular Weight465.71 g/mol
Exact Mass465.28
IUPAC Name3-[3-tert-butylsulfanyl-5-methoxy-1-[(4-methylphenyl)methyl]indol-2-yl]-N,N',2,2-tetramethylpropanimidamide
SMILESC/N=C(\NC)C(C)(C)Cc1c(SC(C)(C)C)c2cc(OC)ccc2n1Cc1ccc(C)cc1
InChIInChI=1S/C28H39N3OS/c1-19-10-12-20(13-11-19)18-31-23-15-14-21(32-9)16-22(23)25(33-27(2,3)4)24(31)17-28(5,6)26(29-7)30-8/h10-16H,17-18H2,1-9H3,(H,29,30)
InChIKeyVLFOVPDTCKXLJD-UHFFFAOYSA-N
XLogP6.71
TPSA38.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.71
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butylsulfanyl-5-methoxy-1-[(4-methylphenyl)methyl]indol-2-yl]-N,N',2,2-tetramethylpropanimidamide?
The IUPAC name of 3-[3-tert-butylsulfanyl-5-methoxy-1-[(4-methylphenyl)methyl]indol-2-yl]-N,N',2,2-tetramethylpropanimidamide (CID 170090943) is 3-[3-tert-butylsulfanyl-5-methoxy-1-[(4-methylphenyl)methyl]indol-2-yl]-N,N',2,2-tetramethylpropanimidamide.
What is the SMILES notation for 3-[3-tert-butylsulfanyl-5-methoxy-1-[(4-methylphenyl)methyl]indol-2-yl]-N,N',2,2-tetramethylpropanimidamide?
The canonical SMILES for 3-[3-tert-butylsulfanyl-5-methoxy-1-[(4-methylphenyl)methyl]indol-2-yl]-N,N',2,2-tetramethylpropanimidamide is C/N=C(\NC)C(C)(C)Cc1c(SC(C)(C)C)c2cc(OC)ccc2n1Cc1ccc(C)cc1.
What is the InChIKey of 3-[3-tert-butylsulfanyl-5-methoxy-1-[(4-methylphenyl)methyl]indol-2-yl]-N,N',2,2-tetramethylpropanimidamide?
The InChIKey is VLFOVPDTCKXLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3OS/c1-19-10-12-20(13-11-19)18-31-23-15-14-21(32-9)16-22(23)25(33-27(2,3)4)24(31)17-28(5,6)26(29-7)30-8/h10-16H,17-18H2,1-9H3,(H,29,30).
What are the key properties of 3-[3-tert-butylsulfanyl-5-methoxy-1-[(4-methylphenyl)methyl]indol-2-yl]-N,N',2,2-tetramethylpropanimidamide?
3-[3-tert-butylsulfanyl-5-methoxy-1-[(4-methylphenyl)methyl]indol-2-yl]-N,N',2,2-tetramethylpropanimidamide has a molecular weight of 465.71 g/mol, XLogP of 6.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-tert-butylsulfanyl-5-methoxy-1-[(4-methylphenyl)methyl]indol-2-yl]-N,N',2,2-tetramethylpropanimidamide is sourced from PubChem (CID 170090943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).