2-[3-(2-chloro-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

C31H34ClF3N4O3S — CID 167528601

About 2-[3-(2-chloro-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-chloro-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 167528601) has the molecular formula C31H34ClF3N4O3S and a molecular weight of 635.15 g/mol. Its IUPAC name is 2-[3-(2-chloro-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-chloro-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: 167528601
• Molecular Formula: C31H34ClF3N4O3S
• Molecular Weight: 635.15 g/mol
• Exact Mass: 634.20
• IUPAC Name: 2-[3-(2-chloro-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: CS(=O)(=O)c1ccc(N(CC#Cc2cc3c(N)cccc3n2CC(F)(F)F)C2CCC(N3CC4(COC4)C3)CC2)c(Cl)c1
• InChI: InChI=1S/C31H34ClF3N4O3S/c1-43(40,41)24-11-12-29(26(32)15-24)38(22-9-7-21(8-10-22)37-16-30(17-37)19-42-20-30)13-3-4-23-14-25-27(36)5-2-6-28(25)39(23)18-31(33,34)35/h2,5-6,11-12,14-15,21-22H,7-10,13,16-20,36H2,1H3
• InChIKey: UKXZFGPLLHBEDZ-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 80.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.15
LogP ≤ 5	5.34
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-chloro-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-chloro-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 167528601) is 2-[3-(2-chloro-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-chloro-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-chloro-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 CS(=O)(=O)c1ccc(N(CC#Cc2cc3c(N)cccc3n2CC(F)(F)F)C2CCC(N3CC4(COC4)C3)CC2)c(Cl)c1.

What is the InChIKey of 2-[3-(2-chloro-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 UKXZFGPLLHBEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClF3N4O3S/c1-43(40,41)24-11-12-29(26(32)15-24)38(22-9-7-21(8-10-22)37-16-30(17-37)19-42-20-30)13-3-4-23-14-25-27(36)5-2-6-28(25)39(23)18-31(33,34)35/h2,5-6,11-12,14-15,21-22H,7-10,13,16-20,36H2,1H3.

What are the key properties of 2-[3-(2-chloro-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-chloro-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 635.15 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-chloro-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 167528601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).