N-cyclohexyl-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;methanamine;2-oxa-6-azaspiro[3.3]heptane

About N-cyclohexyl-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;methanamine;2-oxa-6-azaspiro[3.3]heptane

N-cyclohexyl-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;methanamine;2-oxa-6-azaspiro[3.3]heptane (PubChem CID 170597290) has the molecular formula C33H44F3N5O2S and a molecular weight of 631.81 g/mol. Its IUPAC name is N-cyclohexyl-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;methanamine;2-oxa-6-azaspiro[3.3]heptane.

Molecular Properties

Compound Name	N-cyclohexyl-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;methanamine;2-oxa-6-azaspiro[3.3]heptane
PubChem CID	170597290
Molecular Formula	C33H44F3N5O2S
Molecular Weight	631.81 g/mol
Exact Mass	631.32
IUPAC Name	N-cyclohexyl-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;methanamine;2-oxa-6-azaspiro[3.3]heptane
SMILES	C1NCC12COC2.CN.COc1cc(SC)ccc1NCC#Cc1cc2c(NC3CCCCC3)cccc2n1CC(F)(F)F
InChI	InChI=1S/C27H30F3N3OS.C5H9NO.CH5N/c1-34-26-17-21(35-2)13-14-24(26)31-15-7-10-20-16-22-23(32-19-8-4-3-5-9-19)11-6-12-25(22)33(20)18-27(28,29)30;1-5(2-6-1)3-7-4-5;1-2/h6,11-14,16-17,19,31-32H,3-5,8-9,15,18H2,1-2H3;6H,1-4H2;2H2,1H3
InChIKey	ONNYGIYZHNIOAZ-UHFFFAOYSA-N
XLogP	6.32
TPSA	85.50 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.81
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;methanamine;2-oxa-6-azaspiro[3.3]heptane?

The IUPAC name of N-cyclohexyl-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;methanamine;2-oxa-6-azaspiro[3.3]heptane (CID 170597290) is N-cyclohexyl-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;methanamine;2-oxa-6-azaspiro[3.3]heptane.

What is the SMILES notation for N-cyclohexyl-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;methanamine;2-oxa-6-azaspiro[3.3]heptane?

The canonical SMILES for N-cyclohexyl-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;methanamine;2-oxa-6-azaspiro[3.3]heptane is C1NCC12COC2.CN.COc1cc(SC)ccc1NCC#Cc1cc2c(NC3CCCCC3)cccc2n1CC(F)(F)F.

What is the InChIKey of N-cyclohexyl-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;methanamine;2-oxa-6-azaspiro[3.3]heptane?

The InChIKey is ONNYGIYZHNIOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3OS.C5H9NO.CH5N/c1-34-26-17-21(35-2)13-14-24(26)31-15-7-10-20-16-22-23(32-19-8-4-3-5-9-19)11-6-12-25(22)33(20)18-27(28,29)30;1-5(2-6-1)3-7-4-5;1-2/h6,11-14,16-17,19,31-32H,3-5,8-9,15,18H2,1-2H3;6H,1-4H2;2H2,1H3.

What are the key properties of N-cyclohexyl-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;methanamine;2-oxa-6-azaspiro[3.3]heptane?

N-cyclohexyl-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;methanamine;2-oxa-6-azaspiro[3.3]heptane has a molecular weight of 631.81 g/mol, XLogP of 6.32, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;methanamine;2-oxa-6-azaspiro[3.3]heptane is sourced from PubChem (CID 170597290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).