4-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide;1-oxa-7-azaspiro[3.5]nonane

About 4-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide;1-oxa-7-azaspiro[3.5]nonane

4-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide;1-oxa-7-azaspiro[3.5]nonane (PubChem CID 156712351) has the molecular formula C35H44F3N5O3 and a molecular weight of 639.76 g/mol. Its IUPAC name is 4-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide;1-oxa-7-azaspiro[3.5]nonane.

Molecular Properties

Compound Name	4-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide;1-oxa-7-azaspiro[3.5]nonane
PubChem CID	156712351
Molecular Formula	C35H44F3N5O3
Molecular Weight	639.76 g/mol
Exact Mass	639.34
IUPAC Name	4-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide;1-oxa-7-azaspiro[3.5]nonane
SMILES	C1CC2(CCN1)CCO2.CNC(=O)c1ccc(NCC#Cc2cc3c(NC4CCCCC4)cccc3n2CC(F)(F)F)c(OC)c1
InChI	InChI=1S/C28H31F3N4O2.C7H13NO/c1-32-27(36)19-13-14-24(26(16-19)37-2)33-15-7-10-21-17-22-23(34-20-8-4-3-5-9-20)11-6-12-25(22)35(21)18-28(29,30)31;1-4-8-5-2-7(1)3-6-9-7/h6,11-14,16-17,20,33-34H,3-5,8-9,15,18H2,1-2H3,(H,32,36);8H,1-6H2
InChIKey	JSQRTRAJGVGZFB-UHFFFAOYSA-N
XLogP	6.31
TPSA	88.58 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.76
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 4-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide;1-oxa-7-azaspiro[3.5]nonane (CID 156712351) is 4-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide;1-oxa-7-azaspiro[3.5]nonane.

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

The canonical SMILES for 4-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide;1-oxa-7-azaspiro[3.5]nonane is C1CC2(CCN1)CCO2.CNC(=O)c1ccc(NCC#Cc2cc3c(NC4CCCCC4)cccc3n2CC(F)(F)F)c(OC)c1.

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

The InChIKey is JSQRTRAJGVGZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O2.C7H13NO/c1-32-27(36)19-13-14-24(26(16-19)37-2)33-15-7-10-21-17-22-23(34-20-8-4-3-5-9-20)11-6-12-25(22)35(21)18-28(29,30)31;1-4-8-5-2-7(1)3-6-9-7/h6,11-14,16-17,20,33-34H,3-5,8-9,15,18H2,1-2H3,(H,32,36);8H,1-6H2.

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

4-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide;1-oxa-7-azaspiro[3.5]nonane has a molecular weight of 639.76 g/mol, XLogP of 6.31, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide;1-oxa-7-azaspiro[3.5]nonane is sourced from PubChem (CID 156712351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).