5-methyl-2,2-dioxo-N-[2-(trifluoromethyl)-2,3-dihydropyridin-5-yl]-3,4-dihydro-1H-thiopyrano[4,3-b]indol-8-amine

C18H18F3N3O2S — CID 162589705

IUPAC5-methyl-2,2-dioxo-N-[2-(trifluoromethyl)-2,3-dihydropyridin-5-yl]-3,4-dihydro-1H-thiopyrano[4,3-b]indol-8-amine
SMILESCn1c2c(c3cc(NC4=CCC(C(F)(F)F)N=C4)ccc31)CS(=O)(=O)CC2
InChIInChI=1S/C18H18F3N3O2S/c1-24-15-4-2-11(23-12-3-5-17(22-9-12)18(19,20)21)8-13(15)14-10-27(25,26)7-6-16(14)24/h2-4,8-9,17,23H,5-7,10H2,1H3
InChIKeyPDKVVXNUKPZXMF-UHFFFAOYSA-N
MW397.42 g/mol
LogP3.35
Rot. Bonds2

About 5-methyl-2,2-dioxo-N-[2-(trifluoromethyl)-2,3-dihydropyridin-5-yl]-3,4-dihydro-1H-thiopyrano[4,3-b]indol-8-amine

5-methyl-2,2-dioxo-N-[2-(trifluoromethyl)-2,3-dihydropyridin-5-yl]-3,4-dihydro-1H-thiopyrano[4,3-b]indol-8-amine (PubChem CID 162589705) has the molecular formula C18H18F3N3O2S and a molecular weight of 397.42 g/mol. Its IUPAC name is 5-methyl-2,2-dioxo-N-[2-(trifluoromethyl)-2,3-dihydropyridin-5-yl]-3,4-dihydro-1H-thiopyrano[4,3-b]indol-8-amine.

Molecular Properties

Compound Name5-methyl-2,2-dioxo-N-[2-(trifluoromethyl)-2,3-dihydropyridin-5-yl]-3,4-dihydro-1H-thiopyrano[4,3-b]indol-8-amine
PubChem CID162589705
Molecular FormulaC18H18F3N3O2S
Molecular Weight397.42 g/mol
Exact Mass397.11
IUPAC Name5-methyl-2,2-dioxo-N-[2-(trifluoromethyl)-2,3-dihydropyridin-5-yl]-3,4-dihydro-1H-thiopyrano[4,3-b]indol-8-amine
SMILESCn1c2c(c3cc(NC4=CCC(C(F)(F)F)N=C4)ccc31)CS(=O)(=O)CC2
InChIInChI=1S/C18H18F3N3O2S/c1-24-15-4-2-11(23-12-3-5-17(22-9-12)18(19,20)21)8-13(15)14-10-27(25,26)7-6-16(14)24/h2-4,8-9,17,23H,5-7,10H2,1H3
InChIKeyPDKVVXNUKPZXMF-UHFFFAOYSA-N
XLogP3.35
TPSA63.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2,2-dioxo-N-[2-(trifluoromethyl)-2,3-dihydropyridin-5-yl]-3,4-dihydro-1H-thiopyrano[4,3-b]indol-8-amine?
The IUPAC name of 5-methyl-2,2-dioxo-N-[2-(trifluoromethyl)-2,3-dihydropyridin-5-yl]-3,4-dihydro-1H-thiopyrano[4,3-b]indol-8-amine (CID 162589705) is 5-methyl-2,2-dioxo-N-[2-(trifluoromethyl)-2,3-dihydropyridin-5-yl]-3,4-dihydro-1H-thiopyrano[4,3-b]indol-8-amine.
What is the SMILES notation for 5-methyl-2,2-dioxo-N-[2-(trifluoromethyl)-2,3-dihydropyridin-5-yl]-3,4-dihydro-1H-thiopyrano[4,3-b]indol-8-amine?
The canonical SMILES for 5-methyl-2,2-dioxo-N-[2-(trifluoromethyl)-2,3-dihydropyridin-5-yl]-3,4-dihydro-1H-thiopyrano[4,3-b]indol-8-amine is Cn1c2c(c3cc(NC4=CCC(C(F)(F)F)N=C4)ccc31)CS(=O)(=O)CC2.
What is the InChIKey of 5-methyl-2,2-dioxo-N-[2-(trifluoromethyl)-2,3-dihydropyridin-5-yl]-3,4-dihydro-1H-thiopyrano[4,3-b]indol-8-amine?
The InChIKey is PDKVVXNUKPZXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O2S/c1-24-15-4-2-11(23-12-3-5-17(22-9-12)18(19,20)21)8-13(15)14-10-27(25,26)7-6-16(14)24/h2-4,8-9,17,23H,5-7,10H2,1H3.
What are the key properties of 5-methyl-2,2-dioxo-N-[2-(trifluoromethyl)-2,3-dihydropyridin-5-yl]-3,4-dihydro-1H-thiopyrano[4,3-b]indol-8-amine?
5-methyl-2,2-dioxo-N-[2-(trifluoromethyl)-2,3-dihydropyridin-5-yl]-3,4-dihydro-1H-thiopyrano[4,3-b]indol-8-amine has a molecular weight of 397.42 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,2-dioxo-N-[2-(trifluoromethyl)-2,3-dihydropyridin-5-yl]-3,4-dihydro-1H-thiopyrano[4,3-b]indol-8-amine is sourced from PubChem (CID 162589705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).