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

C34H47F2N4O2P — CID 170251135

IUPAC1-(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
SMILESCOCC1(C)CN(C2CCC(N(C)C3=c4cc(C#CCNc5ccc(C)cc5OC)n(CC(F)(F)P)c4=CCC3)CC2)C1
InChIInChI=1S/C34H47F2N4O2P/c1-24-11-16-29(32(18-24)42-5)37-17-7-8-27-19-28-30(9-6-10-31(28)40(27)22-34(35,36)43)38(3)25-12-14-26(15-13-25)39-20-33(2,21-39)23-41-4/h10-11,16,18-19,25-26,37H,6,9,12-15,17,20-23,43H2,1-5H3
InChIKeyYZMSQHLMXYGDIF-UHFFFAOYSA-N
MW612.75 g/mol
LogP4.63
Rot. Bonds10

About 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

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 (PubChem CID 170251135) has the molecular formula C34H47F2N4O2P and a molecular weight of 612.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID170251135
Molecular FormulaC34H47F2N4O2P
Molecular Weight612.75 g/mol
Exact Mass612.34
IUPAC Name1-(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
SMILESCOCC1(C)CN(C2CCC(N(C)C3=c4cc(C#CCNc5ccc(C)cc5OC)n(CC(F)(F)P)c4=CCC3)CC2)C1
InChIInChI=1S/C34H47F2N4O2P/c1-24-11-16-29(32(18-24)42-5)37-17-7-8-27-19-28-30(9-6-10-31(28)40(27)22-34(35,36)43)38(3)25-12-14-26(15-13-25)39-20-33(2,21-39)23-41-4/h10-11,16,18-19,25-26,37H,6,9,12-15,17,20-23,43H2,1-5H3
InChIKeyYZMSQHLMXYGDIF-UHFFFAOYSA-N
XLogP4.63
TPSA41.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.75
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC1(C)CN(C2CCC(N(C)C3=c4cc(C#CCNc5ccc(C)cc5OC)n(CC(F)(F)P)c4=CCC3)CC2)C1.
What is the InChIKey of 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?
The InChIKey is YZMSQHLMXYGDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47F2N4O2P/c1-24-11-16-29(32(18-24)42-5)37-17-7-8-27-19-28-30(9-6-10-31(28)40(27)22-34(35,36)43)38(3)25-12-14-26(15-13-25)39-20-33(2,21-39)23-41-4/h10-11,16,18-19,25-26,37H,6,9,12-15,17,20-23,43H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 612.75 g/mol, XLogP of 4.63, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170251135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).