N-cyclopropylsulfanyl-1-[1-(2,2-dimethylpropyl)-6-pyridin-4-yl-5-(trifluoromethyl)indol-3-yl]methanamine

C23H26F3N3S — CID 166911576

IUPACN-cyclopropylsulfanyl-1-[1-(2,2-dimethylpropyl)-6-pyridin-4-yl-5-(trifluoromethyl)indol-3-yl]methanamine
SMILESCC(C)(C)Cn1cc(CNSC2CC2)c2cc(C(F)(F)F)c(-c3ccncc3)cc21
InChIInChI=1S/C23H26F3N3S/c1-22(2,3)14-29-13-16(12-28-30-17-4-5-17)19-10-20(23(24,25)26)18(11-21(19)29)15-6-8-27-9-7-15/h6-11,13,17,28H,4-5,12,14H2,1-3H3
InChIKeyMJVBNXMYOWTYLC-UHFFFAOYSA-N
MW433.54 g/mol
LogP6.67
Rot. Bonds6

About N-cyclopropylsulfanyl-1-[1-(2,2-dimethylpropyl)-6-pyridin-4-yl-5-(trifluoromethyl)indol-3-yl]methanamine

N-cyclopropylsulfanyl-1-[1-(2,2-dimethylpropyl)-6-pyridin-4-yl-5-(trifluoromethyl)indol-3-yl]methanamine (PubChem CID 166911576) has the molecular formula C23H26F3N3S and a molecular weight of 433.54 g/mol. Its IUPAC name is N-cyclopropylsulfanyl-1-[1-(2,2-dimethylpropyl)-6-pyridin-4-yl-5-(trifluoromethyl)indol-3-yl]methanamine.

Molecular Properties

Compound NameN-cyclopropylsulfanyl-1-[1-(2,2-dimethylpropyl)-6-pyridin-4-yl-5-(trifluoromethyl)indol-3-yl]methanamine
PubChem CID166911576
Molecular FormulaC23H26F3N3S
Molecular Weight433.54 g/mol
Exact Mass433.18
IUPAC NameN-cyclopropylsulfanyl-1-[1-(2,2-dimethylpropyl)-6-pyridin-4-yl-5-(trifluoromethyl)indol-3-yl]methanamine
SMILESCC(C)(C)Cn1cc(CNSC2CC2)c2cc(C(F)(F)F)c(-c3ccncc3)cc21
InChIInChI=1S/C23H26F3N3S/c1-22(2,3)14-29-13-16(12-28-30-17-4-5-17)19-10-20(23(24,25)26)18(11-21(19)29)15-6-8-27-9-7-15/h6-11,13,17,28H,4-5,12,14H2,1-3H3
InChIKeyMJVBNXMYOWTYLC-UHFFFAOYSA-N
XLogP6.67
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.54
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropylsulfanyl-1-[1-(2,2-dimethylpropyl)-6-pyridin-4-yl-5-(trifluoromethyl)indol-3-yl]methanamine?
The IUPAC name of N-cyclopropylsulfanyl-1-[1-(2,2-dimethylpropyl)-6-pyridin-4-yl-5-(trifluoromethyl)indol-3-yl]methanamine (CID 166911576) is N-cyclopropylsulfanyl-1-[1-(2,2-dimethylpropyl)-6-pyridin-4-yl-5-(trifluoromethyl)indol-3-yl]methanamine.
What is the SMILES notation for N-cyclopropylsulfanyl-1-[1-(2,2-dimethylpropyl)-6-pyridin-4-yl-5-(trifluoromethyl)indol-3-yl]methanamine?
The canonical SMILES for N-cyclopropylsulfanyl-1-[1-(2,2-dimethylpropyl)-6-pyridin-4-yl-5-(trifluoromethyl)indol-3-yl]methanamine is CC(C)(C)Cn1cc(CNSC2CC2)c2cc(C(F)(F)F)c(-c3ccncc3)cc21.
What is the InChIKey of N-cyclopropylsulfanyl-1-[1-(2,2-dimethylpropyl)-6-pyridin-4-yl-5-(trifluoromethyl)indol-3-yl]methanamine?
The InChIKey is MJVBNXMYOWTYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3S/c1-22(2,3)14-29-13-16(12-28-30-17-4-5-17)19-10-20(23(24,25)26)18(11-21(19)29)15-6-8-27-9-7-15/h6-11,13,17,28H,4-5,12,14H2,1-3H3.
What are the key properties of N-cyclopropylsulfanyl-1-[1-(2,2-dimethylpropyl)-6-pyridin-4-yl-5-(trifluoromethyl)indol-3-yl]methanamine?
N-cyclopropylsulfanyl-1-[1-(2,2-dimethylpropyl)-6-pyridin-4-yl-5-(trifluoromethyl)indol-3-yl]methanamine has a molecular weight of 433.54 g/mol, XLogP of 6.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropylsulfanyl-1-[1-(2,2-dimethylpropyl)-6-pyridin-4-yl-5-(trifluoromethyl)indol-3-yl]methanamine is sourced from PubChem (CID 166911576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).