N-[3-methoxy-4-[3-[4-[[4-(1,5-oxazocan-5-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfonylacetamide

C34H42F3N5O5S — CID 156712754

About N-[3-methoxy-4-[3-[4-[[4-(1,5-oxazocan-5-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfonylacetamide

N-[3-methoxy-4-[3-[4-[[4-(1,5-oxazocan-5-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfonylacetamide (PubChem CID 156712754) has the molecular formula C34H42F3N5O5S and a molecular weight of 689.80 g/mol. Its IUPAC name is N-[3-methoxy-4-[3-[4-[[4-(1,5-oxazocan-5-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfonylacetamide.

Molecular Properties

• Compound Name: N-[3-methoxy-4-[3-[4-[[4-(1,5-oxazocan-5-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfonylacetamide
• PubChem CID: 156712754
• Molecular Formula: C34H42F3N5O5S
• Molecular Weight: 689.80 g/mol
• Exact Mass: 689.29
• IUPAC Name: N-[3-methoxy-4-[3-[4-[[4-(1,5-oxazocan-5-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfonylacetamide
• SMILES: COc1cc(S(=O)(=O)NC(C)=O)ccc1NCC#Cc1cc2c(NC3CCC(N4CCCOCCC4)CC3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C34H42F3N5O5S/c1-24(43)40-48(44,45)28-14-15-31(33(22-28)46-2)38-16-4-7-27-21-29-30(8-3-9-32(29)42(27)23-34(35,36)37)39-25-10-12-26(13-11-25)41-17-5-19-47-20-6-18-41/h3,8-9,14-15,21-22,25-26,38-39H,5-6,10-13,16-20,23H2,1-2H3,(H,40,43)
• InChIKey: FYUAIOOSUYKXLE-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 113.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.80
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-[3-[4-[[4-(1,5-oxazocan-5-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfonylacetamide?

The IUPAC name of N-[3-methoxy-4-[3-[4-[[4-(1,5-oxazocan-5-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfonylacetamide (CID 156712754) is N-[3-methoxy-4-[3-[4-[[4-(1,5-oxazocan-5-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfonylacetamide.

What is the SMILES notation for N-[3-methoxy-4-[3-[4-[[4-(1,5-oxazocan-5-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfonylacetamide?

The canonical SMILES for N-[3-methoxy-4-[3-[4-[[4-(1,5-oxazocan-5-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfonylacetamide is COc1cc(S(=O)(=O)NC(C)=O)ccc1NCC#Cc1cc2c(NC3CCC(N4CCCOCCC4)CC3)cccc2n1CC(F)(F)F.

What is the InChIKey of N-[3-methoxy-4-[3-[4-[[4-(1,5-oxazocan-5-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfonylacetamide?

The InChIKey is FYUAIOOSUYKXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F3N5O5S/c1-24(43)40-48(44,45)28-14-15-31(33(22-28)46-2)38-16-4-7-27-21-29-30(8-3-9-32(29)42(27)23-34(35,36)37)39-25-10-12-26(13-11-25)41-17-5-19-47-20-6-18-41/h3,8-9,14-15,21-22,25-26,38-39H,5-6,10-13,16-20,23H2,1-2H3,(H,40,43).

What are the key properties of N-[3-methoxy-4-[3-[4-[[4-(1,5-oxazocan-5-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfonylacetamide?

N-[3-methoxy-4-[3-[4-[[4-(1,5-oxazocan-5-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfonylacetamide has a molecular weight of 689.80 g/mol, XLogP of 5.34, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methoxy-4-[3-[4-[[4-(1,5-oxazocan-5-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfonylacetamide is sourced from PubChem (CID 156712754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).