2-[3-(2-methoxy-4-methylsulfonyl-N-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]anilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine

C32H37F3N4O4S — CID 171851860

About 2-[3-(2-methoxy-4-methylsulfonyl-N-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]anilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine

2-[3-(2-methoxy-4-methylsulfonyl-N-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]anilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 171851860) has the molecular formula C32H37F3N4O4S and a molecular weight of 630.73 g/mol. Its IUPAC name is 2-[3-(2-methoxy-4-methylsulfonyl-N-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]anilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

• Compound Name: 2-[3-(2-methoxy-4-methylsulfonyl-N-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]anilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 171851860
• Molecular Formula: C32H37F3N4O4S
• Molecular Weight: 630.73 g/mol
• Exact Mass: 630.25
• IUPAC Name: 2-[3-(2-methoxy-4-methylsulfonyl-N-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]anilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: COc1cc(S(C)(=O)=O)ccc1N(CC#Cc1cc2c(N)cccc2n1CC(F)(F)F)C1CCC(N2CC3(COC3)C2)CC1
• InChI: InChI=1S/C32H37F3N4O4S/c1-42-30-16-25(44(2,40)41)12-13-29(30)38(23-10-8-22(9-11-23)37-17-31(18-37)20-43-21-31)14-4-5-24-15-26-27(36)6-3-7-28(26)39(24)19-32(33,34)35/h3,6-7,12-13,15-16,22-23H,8-11,14,17-21,36H2,1-2H3
• InChIKey: WFLKTZQKVBJNME-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.73
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxy-4-methylsulfonyl-N-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]anilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The IUPAC name of 2-[3-(2-methoxy-4-methylsulfonyl-N-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]anilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 171851860) is 2-[3-(2-methoxy-4-methylsulfonyl-N-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]anilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

What is the SMILES notation for 2-[3-(2-methoxy-4-methylsulfonyl-N-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]anilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The canonical SMILES for 2-[3-(2-methoxy-4-methylsulfonyl-N-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]anilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is COc1cc(S(C)(=O)=O)ccc1N(CC#Cc1cc2c(N)cccc2n1CC(F)(F)F)C1CCC(N2CC3(COC3)C2)CC1.

What is the InChIKey of 2-[3-(2-methoxy-4-methylsulfonyl-N-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]anilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The InChIKey is WFLKTZQKVBJNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N4O4S/c1-42-30-16-25(44(2,40)41)12-13-29(30)38(23-10-8-22(9-11-23)37-17-31(18-37)20-43-21-31)14-4-5-24-15-26-27(36)6-3-7-28(26)39(24)19-32(33,34)35/h3,6-7,12-13,15-16,22-23H,8-11,14,17-21,36H2,1-2H3.

What are the key properties of 2-[3-(2-methoxy-4-methylsulfonyl-N-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]anilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

2-[3-(2-methoxy-4-methylsulfonyl-N-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]anilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 630.73 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-methoxy-4-methylsulfonyl-N-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]anilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 171851860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).