5-aminosulfanyl-2-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]cyclohex-3-en-1-ol

C25H31F3N4OS — CID 156712770

IUPAC5-aminosulfanyl-2-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]cyclohex-3-en-1-ol
SMILESNSC1C=CC(NCC#Cc2cc3c(NC4CCCCC4)cccc3n2CC(F)(F)F)C(O)C1
InChIInChI=1S/C25H31F3N4OS/c26-25(27,28)16-32-18(8-5-13-30-22-12-11-19(34-29)15-24(22)33)14-20-21(9-4-10-23(20)32)31-17-6-2-1-3-7-17/h4,9-12,14,17,19,22,24,30-31,33H,1-3,6-7,13,15-16,29H2
InChIKeyIYKSQTSKZQKDTK-UHFFFAOYSA-N
MW492.61 g/mol
LogP4.55
Rot. Bonds6

About 5-aminosulfanyl-2-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]cyclohex-3-en-1-ol

5-aminosulfanyl-2-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]cyclohex-3-en-1-ol (PubChem CID 156712770) has the molecular formula C25H31F3N4OS and a molecular weight of 492.61 g/mol. Its IUPAC name is 5-aminosulfanyl-2-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]cyclohex-3-en-1-ol.

Molecular Properties

Compound Name5-aminosulfanyl-2-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]cyclohex-3-en-1-ol
PubChem CID156712770
Molecular FormulaC25H31F3N4OS
Molecular Weight492.61 g/mol
Exact Mass492.22
IUPAC Name5-aminosulfanyl-2-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]cyclohex-3-en-1-ol
SMILESNSC1C=CC(NCC#Cc2cc3c(NC4CCCCC4)cccc3n2CC(F)(F)F)C(O)C1
InChIInChI=1S/C25H31F3N4OS/c26-25(27,28)16-32-18(8-5-13-30-22-12-11-19(34-29)15-24(22)33)14-20-21(9-4-10-23(20)32)31-17-6-2-1-3-7-17/h4,9-12,14,17,19,22,24,30-31,33H,1-3,6-7,13,15-16,29H2
InChIKeyIYKSQTSKZQKDTK-UHFFFAOYSA-N
XLogP4.55
TPSA75.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-aminosulfanyl-2-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]cyclohex-3-en-1-ol with MolForge

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Launch Full Analysis

Related Compounds

methanol;N-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]-2-[3-(oxan-4-ylamino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 156712230
2-[3-(methylamino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 130361852
N-cyclohexyl-2-[3-[2-(fluoromethoxy)-4-(methylaminosulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 156712772
2-[4-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile;ethane
CID 156712993
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
N-cyclohexyl-2-[3-[2-methoxy-4-(methylaminosulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine;N-ethylethanamine
CID 156713052
3-hydroxy-N-methyl-4-[3-[4-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide
CID 165372843
2-[4-[[2-[3-(4-aminosulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]acetic acid
CID 145356218
2-[3-[[4-methylsulfanyl-2-(trifluoromethoxy)cyclohex-2-en-1-yl]amino]prop-1-ynyl]-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 156712338
5-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridine-2-carboxamide
CID 130338411
N-(cyclohexen-1-yl)-2-[3-[[4-methylsulfanyl-6-(2,2,2-trifluoroethoxy)cyclohex-2-en-1-yl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 156712120
4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
CID 165373042

Frequently Asked Questions

What is the IUPAC name of 5-aminosulfanyl-2-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]cyclohex-3-en-1-ol?
The IUPAC name of 5-aminosulfanyl-2-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]cyclohex-3-en-1-ol (CID 156712770) is 5-aminosulfanyl-2-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]cyclohex-3-en-1-ol.
What is the SMILES notation for 5-aminosulfanyl-2-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]cyclohex-3-en-1-ol?
The canonical SMILES for 5-aminosulfanyl-2-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]cyclohex-3-en-1-ol is NSC1C=CC(NCC#Cc2cc3c(NC4CCCCC4)cccc3n2CC(F)(F)F)C(O)C1.
What is the InChIKey of 5-aminosulfanyl-2-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]cyclohex-3-en-1-ol?
The InChIKey is IYKSQTSKZQKDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4OS/c26-25(27,28)16-32-18(8-5-13-30-22-12-11-19(34-29)15-24(22)33)14-20-21(9-4-10-23(20)32)31-17-6-2-1-3-7-17/h4,9-12,14,17,19,22,24,30-31,33H,1-3,6-7,13,15-16,29H2.
What are the key properties of 5-aminosulfanyl-2-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]cyclohex-3-en-1-ol?
5-aminosulfanyl-2-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]cyclohex-3-en-1-ol has a molecular weight of 492.61 g/mol, XLogP of 4.55, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-aminosulfanyl-2-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]cyclohex-3-en-1-ol is sourced from PubChem (CID 156712770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).