2-[3-(2-methyl-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

C32H37F3N4O3S — CID 164575457

About 2-[3-(2-methyl-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-methyl-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 164575457) has the molecular formula C32H37F3N4O3S and a molecular weight of 614.73 g/mol. Its IUPAC name is 2-[3-(2-methyl-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-methyl-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: 164575457
• Molecular Formula: C32H37F3N4O3S
• Molecular Weight: 614.73 g/mol
• Exact Mass: 614.25
• IUPAC Name: 2-[3-(2-methyl-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: Cc1cc(S(C)(=O)=O)ccc1N(CC#Cc1cc2c(N)cccc2n1CC(F)(F)F)C1CCC(N2CC3(COC3)C2)CC1
• InChI: InChI=1S/C32H37F3N4O3S/c1-22-15-26(43(2,40)41)12-13-29(22)38(24-10-8-23(9-11-24)37-17-31(18-37)20-42-21-31)14-4-5-25-16-27-28(36)6-3-7-30(27)39(25)19-32(33,34)35/h3,6-7,12-13,15-16,23-24H,8-11,14,17-21,36H2,1-2H3
• InChIKey: YXVICVJKEMWVKN-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 80.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.73
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-methyl-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-methyl-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 164575457) is 2-[3-(2-methyl-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-methyl-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-methyl-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 Cc1cc(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-methyl-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 YXVICVJKEMWVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N4O3S/c1-22-15-26(43(2,40)41)12-13-29(22)38(24-10-8-23(9-11-24)37-17-31(18-37)20-42-21-31)14-4-5-25-16-27-28(36)6-3-7-30(27)39(25)19-32(33,34)35/h3,6-7,12-13,15-16,23-24H,8-11,14,17-21,36H2,1-2H3.

What are the key properties of 2-[3-(2-methyl-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-methyl-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 614.73 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-methyl-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 164575457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).