2-[2-[3-[1-(2-fluoro-2-phosphanylpropyl)-4-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-5,6-dihydroindol-2-yl]prop-2-ynylamino]-5-methylsulfonylphenoxy]acetonitrile

C34H43FN5O4PS — CID 170250992

IUPAC2-[2-[3-[1-(2-fluoro-2-phosphanylpropyl)-4-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-5,6-dihydroindol-2-yl]prop-2-ynylamino]-5-methylsulfonylphenoxy]acetonitrile
SMILESCC(F)(P)Cn1c(C#CCNc2ccc(S(C)(=O)=O)cc2OCC#N)cc2c1=CCCC=2NC1CCC(N2CC3(COC3)C2)CC1
InChIInChI=1S/C34H43FN5O4PS/c1-33(35,45)19-40-26(5-4-15-37-30-13-12-27(46(2,41)42)18-32(30)44-16-14-36)17-28-29(6-3-7-31(28)40)38-24-8-10-25(11-9-24)39-20-34(21-39)22-43-23-34/h7,12-13,17-18,24-25,37-38H,3,6,8-11,15-16,19-23,45H2,1-2H3
InChIKeyXVFHNRMBAIPLCZ-UHFFFAOYSA-N
MW667.79 g/mol
LogP2.73
Rot. Bonds10

About 2-[2-[3-[1-(2-fluoro-2-phosphanylpropyl)-4-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-5,6-dihydroindol-2-yl]prop-2-ynylamino]-5-methylsulfonylphenoxy]acetonitrile

2-[2-[3-[1-(2-fluoro-2-phosphanylpropyl)-4-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-5,6-dihydroindol-2-yl]prop-2-ynylamino]-5-methylsulfonylphenoxy]acetonitrile (PubChem CID 170250992) has the molecular formula C34H43FN5O4PS and a molecular weight of 667.79 g/mol. Its IUPAC name is 2-[2-[3-[1-(2-fluoro-2-phosphanylpropyl)-4-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-5,6-dihydroindol-2-yl]prop-2-ynylamino]-5-methylsulfonylphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[3-[1-(2-fluoro-2-phosphanylpropyl)-4-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-5,6-dihydroindol-2-yl]prop-2-ynylamino]-5-methylsulfonylphenoxy]acetonitrile
PubChem CID170250992
Molecular FormulaC34H43FN5O4PS
Molecular Weight667.79 g/mol
Exact Mass667.28
IUPAC Name2-[2-[3-[1-(2-fluoro-2-phosphanylpropyl)-4-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-5,6-dihydroindol-2-yl]prop-2-ynylamino]-5-methylsulfonylphenoxy]acetonitrile
SMILESCC(F)(P)Cn1c(C#CCNc2ccc(S(C)(=O)=O)cc2OCC#N)cc2c1=CCCC=2NC1CCC(N2CC3(COC3)C2)CC1
InChIInChI=1S/C34H43FN5O4PS/c1-33(35,45)19-40-26(5-4-15-37-30-13-12-27(46(2,41)42)18-32(30)44-16-14-36)17-28-29(6-3-7-31(28)40)38-24-8-10-25(11-9-24)39-20-34(21-39)22-43-23-34/h7,12-13,17-18,24-25,37-38H,3,6,8-11,15-16,19-23,45H2,1-2H3
InChIKeyXVFHNRMBAIPLCZ-UHFFFAOYSA-N
XLogP2.73
TPSA108.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.79
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[2-[3-[1-(2-fluoro-2-phosphanylpropyl)-4-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-5,6-dihydroindol-2-yl]prop-2-ynylamino]-5-methylsulfonylphenoxy]acetonitrile with MolForge

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Related Compounds

2-[2-[3-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2-fluoro-2-phosphanylethyl)-5,6-dihydroindol-2-yl]prop-2-ynylamino]-5-methylsulfonylphenoxy]acetonitrile
CID 170250497
2-[5-methylsulfonyl-2-[3-[7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenoxy]acetonitrile
CID 172535461
2-[2-[3-[4-[(4-methyl-4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-5-methylsulfonylphenoxy]acetonitrile
CID 170250981
2-[3-(4-methylsulfonyl-2-propoxyanilino)prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 165372854
2-[4-fluoro-5-morpholin-4-yl-2-[3-[7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]phenoxy]acetonitrile
CID 172535835
N-(1,1-dioxothian-4-yl)-2-[3-[2-(2-methoxyethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 130338413
2-[2-[3-(5-fluoro-2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-7-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-1-benzothiophen-3-yl]acetonitrile
CID 172535891
3-(cyanomethoxy)-4-[3-[4-[[4-ethyl-4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide
CID 170250767
1-(2,2-difluoro-2-phosphanylethyl)-2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-N-[4-[3-(methoxymethyl)-3-methylazetidin-1-yl]cyclohexyl]-N-methyl-5,6-dihydroindol-4-amine
CID 170251135
3-(isocyanomethoxy)-4-[3-[4-[(4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide
CID 165372904
2-[3-(2-methoxy-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 171851860
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[1-(2-fluoro-2-phosphanylpropyl)-4-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-5,6-dihydroindol-2-yl]prop-2-ynylamino]-5-methylsulfonylphenoxy]acetonitrile?
The IUPAC name of 2-[2-[3-[1-(2-fluoro-2-phosphanylpropyl)-4-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-5,6-dihydroindol-2-yl]prop-2-ynylamino]-5-methylsulfonylphenoxy]acetonitrile (CID 170250992) is 2-[2-[3-[1-(2-fluoro-2-phosphanylpropyl)-4-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-5,6-dihydroindol-2-yl]prop-2-ynylamino]-5-methylsulfonylphenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[3-[1-(2-fluoro-2-phosphanylpropyl)-4-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-5,6-dihydroindol-2-yl]prop-2-ynylamino]-5-methylsulfonylphenoxy]acetonitrile?
The canonical SMILES for 2-[2-[3-[1-(2-fluoro-2-phosphanylpropyl)-4-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-5,6-dihydroindol-2-yl]prop-2-ynylamino]-5-methylsulfonylphenoxy]acetonitrile is CC(F)(P)Cn1c(C#CCNc2ccc(S(C)(=O)=O)cc2OCC#N)cc2c1=CCCC=2NC1CCC(N2CC3(COC3)C2)CC1.
What is the InChIKey of 2-[2-[3-[1-(2-fluoro-2-phosphanylpropyl)-4-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-5,6-dihydroindol-2-yl]prop-2-ynylamino]-5-methylsulfonylphenoxy]acetonitrile?
The InChIKey is XVFHNRMBAIPLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43FN5O4PS/c1-33(35,45)19-40-26(5-4-15-37-30-13-12-27(46(2,41)42)18-32(30)44-16-14-36)17-28-29(6-3-7-31(28)40)38-24-8-10-25(11-9-24)39-20-34(21-39)22-43-23-34/h7,12-13,17-18,24-25,37-38H,3,6,8-11,15-16,19-23,45H2,1-2H3.
What are the key properties of 2-[2-[3-[1-(2-fluoro-2-phosphanylpropyl)-4-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-5,6-dihydroindol-2-yl]prop-2-ynylamino]-5-methylsulfonylphenoxy]acetonitrile?
2-[2-[3-[1-(2-fluoro-2-phosphanylpropyl)-4-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-5,6-dihydroindol-2-yl]prop-2-ynylamino]-5-methylsulfonylphenoxy]acetonitrile has a molecular weight of 667.79 g/mol, XLogP of 2.73, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[1-(2-fluoro-2-phosphanylpropyl)-4-[[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]amino]-5,6-dihydroindol-2-yl]prop-2-ynylamino]-5-methylsulfonylphenoxy]acetonitrile is sourced from PubChem (CID 170250992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).