2-[2-[3-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2-fluoro-2-phosphanylethyl)-5,6-dihydroindol-2-yl]prop-2-ynylamino]-5-methylsulfonylphenoxy]acetonitrile

C30H39FN5O3PS — CID 170250497

IUPAC2-[2-[3-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2-fluoro-2-phosphanylethyl)-5,6-dihydroindol-2-yl]prop-2-ynylamino]-5-methylsulfonylphenoxy]acetonitrile
SMILESCN(C)C1CCC(NC2=c3cc(C#CCNc4ccc(S(C)(=O)=O)cc4OCC#N)n(CC(F)P)c3=CCC2)CC1
InChIInChI=1S/C30H39FN5O3PS/c1-35(2)22-11-9-21(10-12-22)34-26-7-4-8-28-25(26)18-23(36(28)20-30(31)40)6-5-16-33-27-14-13-24(41(3,37)38)19-29(27)39-17-15-32/h8,13-14,18-19,21-22,30,33-34H,4,7,9-12,16-17,20,40H2,1-3H3
InChIKeyITFGSJQEENFZDR-UHFFFAOYSA-N
MW599.71 g/mol
LogP2.57
Rot. Bonds10

About 2-[2-[3-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2-fluoro-2-phosphanylethyl)-5,6-dihydroindol-2-yl]prop-2-ynylamino]-5-methylsulfonylphenoxy]acetonitrile

2-[2-[3-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2-fluoro-2-phosphanylethyl)-5,6-dihydroindol-2-yl]prop-2-ynylamino]-5-methylsulfonylphenoxy]acetonitrile (PubChem CID 170250497) has the molecular formula C30H39FN5O3PS and a molecular weight of 599.71 g/mol. Its IUPAC name is 2-[2-[3-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2-fluoro-2-phosphanylethyl)-5,6-dihydroindol-2-yl]prop-2-ynylamino]-5-methylsulfonylphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[3-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2-fluoro-2-phosphanylethyl)-5,6-dihydroindol-2-yl]prop-2-ynylamino]-5-methylsulfonylphenoxy]acetonitrile
PubChem CID170250497
Molecular FormulaC30H39FN5O3PS
Molecular Weight599.71 g/mol
Exact Mass599.25
IUPAC Name2-[2-[3-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2-fluoro-2-phosphanylethyl)-5,6-dihydroindol-2-yl]prop-2-ynylamino]-5-methylsulfonylphenoxy]acetonitrile
SMILESCN(C)C1CCC(NC2=c3cc(C#CCNc4ccc(S(C)(=O)=O)cc4OCC#N)n(CC(F)P)c3=CCC2)CC1
InChIInChI=1S/C30H39FN5O3PS/c1-35(2)22-11-9-21(10-12-22)34-26-7-4-8-28-25(26)18-23(36(28)20-30(31)40)6-5-16-33-27-14-13-24(41(3,37)38)19-29(27)39-17-15-32/h8,13-14,18-19,21-22,30,33-34H,4,7,9-12,16-17,20,40H2,1-3H3
InChIKeyITFGSJQEENFZDR-UHFFFAOYSA-N
XLogP2.57
TPSA99.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.71
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2-fluoro-2-phosphanylethyl)-5,6-dihydroindol-2-yl]prop-2-ynylamino]-5-methylsulfonylphenoxy]acetonitrile?
The IUPAC name of 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) is 2-[2-[3-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2-fluoro-2-phosphanylethyl)-5,6-dihydroindol-2-yl]prop-2-ynylamino]-5-methylsulfonylphenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[3-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2-fluoro-2-phosphanylethyl)-5,6-dihydroindol-2-yl]prop-2-ynylamino]-5-methylsulfonylphenoxy]acetonitrile?
The canonical SMILES for 2-[2-[3-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2-fluoro-2-phosphanylethyl)-5,6-dihydroindol-2-yl]prop-2-ynylamino]-5-methylsulfonylphenoxy]acetonitrile is CN(C)C1CCC(NC2=c3cc(C#CCNc4ccc(S(C)(=O)=O)cc4OCC#N)n(CC(F)P)c3=CCC2)CC1.
What is the InChIKey of 2-[2-[3-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2-fluoro-2-phosphanylethyl)-5,6-dihydroindol-2-yl]prop-2-ynylamino]-5-methylsulfonylphenoxy]acetonitrile?
The InChIKey is ITFGSJQEENFZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN5O3PS/c1-35(2)22-11-9-21(10-12-22)34-26-7-4-8-28-25(26)18-23(36(28)20-30(31)40)6-5-16-33-27-14-13-24(41(3,37)38)19-29(27)39-17-15-32/h8,13-14,18-19,21-22,30,33-34H,4,7,9-12,16-17,20,40H2,1-3H3.
What are the key properties of 2-[2-[3-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2-fluoro-2-phosphanylethyl)-5,6-dihydroindol-2-yl]prop-2-ynylamino]-5-methylsulfonylphenoxy]acetonitrile?
2-[2-[3-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2-fluoro-2-phosphanylethyl)-5,6-dihydroindol-2-yl]prop-2-ynylamino]-5-methylsulfonylphenoxy]acetonitrile has a molecular weight of 599.71 g/mol, XLogP of 2.57, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2-fluoro-2-phosphanylethyl)-5,6-dihydroindol-2-yl]prop-2-ynylamino]-5-methylsulfonylphenoxy]acetonitrile is sourced from PubChem (CID 170250497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).