2-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-5-(methylaminosulfanyl)phenol;ethane;2-oxa-7-azaspiro[3.5]nonane

C35H48F3N5O2S — CID 156712127

About 2-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-5-(methylaminosulfanyl)phenol;ethane;2-oxa-7-azaspiro[3.5]nonane

2-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-5-(methylaminosulfanyl)phenol;ethane;2-oxa-7-azaspiro[3.5]nonane (PubChem CID 156712127) has the molecular formula C35H48F3N5O2S and a molecular weight of 659.86 g/mol. Its IUPAC name is 2-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-5-(methylaminosulfanyl)phenol;ethane;2-oxa-7-azaspiro[3.5]nonane.

Molecular Properties

• Compound Name: 2-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-5-(methylaminosulfanyl)phenol;ethane;2-oxa-7-azaspiro[3.5]nonane
• PubChem CID: 156712127
• Molecular Formula: C35H48F3N5O2S
• Molecular Weight: 659.86 g/mol
• Exact Mass: 659.35
• IUPAC Name: 2-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-5-(methylaminosulfanyl)phenol;ethane;2-oxa-7-azaspiro[3.5]nonane
• SMILES: C1CC2(CCN1)COC2.CC.CNSc1ccc(NCC#Cc2cc3c(NC4CCCCC4)cccc3n2CC(F)(F)F)c(O)c1
• InChI: InChI=1S/C26H29F3N4OS.C7H13NO.C2H6/c1-30-35-20-12-13-23(25(34)16-20)31-14-6-9-19-15-21-22(32-18-7-3-2-4-8-18)10-5-11-24(21)33(19)17-26(27,28)29;1-3-8-4-2-7(1)5-9-6-7;1-2/h5,10-13,15-16,18,30-32,34H,2-4,7-8,14,17H2,1H3;8H,1-6H2;1-2H3
• InChIKey: URDZBFREEHYANO-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 82.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.86
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-5-(methylaminosulfanyl)phenol;ethane;2-oxa-7-azaspiro[3.5]nonane?

The IUPAC name of 2-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-5-(methylaminosulfanyl)phenol;ethane;2-oxa-7-azaspiro[3.5]nonane (CID 156712127) is 2-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-5-(methylaminosulfanyl)phenol;ethane;2-oxa-7-azaspiro[3.5]nonane.

What is the SMILES notation for 2-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-5-(methylaminosulfanyl)phenol;ethane;2-oxa-7-azaspiro[3.5]nonane?

The canonical SMILES for 2-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-5-(methylaminosulfanyl)phenol;ethane;2-oxa-7-azaspiro[3.5]nonane is C1CC2(CCN1)COC2.CC.CNSc1ccc(NCC#Cc2cc3c(NC4CCCCC4)cccc3n2CC(F)(F)F)c(O)c1.

What is the InChIKey of 2-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-5-(methylaminosulfanyl)phenol;ethane;2-oxa-7-azaspiro[3.5]nonane?

The InChIKey is URDZBFREEHYANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4OS.C7H13NO.C2H6/c1-30-35-20-12-13-23(25(34)16-20)31-14-6-9-19-15-21-22(32-18-7-3-2-4-8-18)10-5-11-24(21)33(19)17-26(27,28)29;1-3-8-4-2-7(1)5-9-6-7;1-2/h5,10-13,15-16,18,30-32,34H,2-4,7-8,14,17H2,1H3;8H,1-6H2;1-2H3.

What are the key properties of 2-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-5-(methylaminosulfanyl)phenol;ethane;2-oxa-7-azaspiro[3.5]nonane?

2-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-5-(methylaminosulfanyl)phenol;ethane;2-oxa-7-azaspiro[3.5]nonane has a molecular weight of 659.86 g/mol, XLogP of 7.76, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-5-(methylaminosulfanyl)phenol;ethane;2-oxa-7-azaspiro[3.5]nonane is sourced from PubChem (CID 156712127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).