1-[2-(4,6-difluoro-5-methoxy-1-methylindol-3-yl)ethyl]-2-[2-(7-methoxy-1H-indol-3-yl)ethyl]-2-[(3-phenoxyphenyl)methyl]-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]hydrazine

C45H43F5N4O4 — CID 91137631

IUPAC1-[2-(4,6-difluoro-5-methoxy-1-methylindol-3-yl)ethyl]-2-[2-(7-methoxy-1H-indol-3-yl)ethyl]-2-[(3-phenoxyphenyl)methyl]-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]hydrazine
SMILESCOc1c(F)cc2c(c(CCN(Cc3cccc(OCC(F)(F)F)c3)N(CCc3c[nH]c4c(OC)cccc34)Cc3cccc(Oc4ccccc4)c3)cn2C)c1F
InChIInChI=1S/C45H43F5N4O4/c1-52-28-33(41-39(52)24-38(46)44(56-3)42(41)47)19-21-54(26-30-10-7-14-35(22-30)57-29-45(48,49)50)53(20-18-32-25-51-43-37(32)16-9-17-40(43)55-2)27-31-11-8-15-36(23-31)58-34-12-5-4-6-13-34/h4-17,22-25,28,51H,18-21,26-27,29H2,1-3H3
InChIKeyGCABQPLVEGOIFY-UHFFFAOYSA-N
MW798.85 g/mol
LogP10.39
Rot. Bonds17

About 1-[2-(4,6-difluoro-5-methoxy-1-methylindol-3-yl)ethyl]-2-[2-(7-methoxy-1H-indol-3-yl)ethyl]-2-[(3-phenoxyphenyl)methyl]-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]hydrazine

1-[2-(4,6-difluoro-5-methoxy-1-methylindol-3-yl)ethyl]-2-[2-(7-methoxy-1H-indol-3-yl)ethyl]-2-[(3-phenoxyphenyl)methyl]-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]hydrazine (PubChem CID 91137631) has the molecular formula C45H43F5N4O4 and a molecular weight of 798.85 g/mol. Its IUPAC name is 1-[2-(4,6-difluoro-5-methoxy-1-methylindol-3-yl)ethyl]-2-[2-(7-methoxy-1H-indol-3-yl)ethyl]-2-[(3-phenoxyphenyl)methyl]-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]hydrazine.

Molecular Properties

Compound Name1-[2-(4,6-difluoro-5-methoxy-1-methylindol-3-yl)ethyl]-2-[2-(7-methoxy-1H-indol-3-yl)ethyl]-2-[(3-phenoxyphenyl)methyl]-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]hydrazine
PubChem CID91137631
Molecular FormulaC45H43F5N4O4
Molecular Weight798.85 g/mol
Exact Mass798.32
IUPAC Name1-[2-(4,6-difluoro-5-methoxy-1-methylindol-3-yl)ethyl]-2-[2-(7-methoxy-1H-indol-3-yl)ethyl]-2-[(3-phenoxyphenyl)methyl]-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]hydrazine
SMILESCOc1c(F)cc2c(c(CCN(Cc3cccc(OCC(F)(F)F)c3)N(CCc3c[nH]c4c(OC)cccc34)Cc3cccc(Oc4ccccc4)c3)cn2C)c1F
InChIInChI=1S/C45H43F5N4O4/c1-52-28-33(41-39(52)24-38(46)44(56-3)42(41)47)19-21-54(26-30-10-7-14-35(22-30)57-29-45(48,49)50)53(20-18-32-25-51-43-37(32)16-9-17-40(43)55-2)27-31-11-8-15-36(23-31)58-34-12-5-4-6-13-34/h4-17,22-25,28,51H,18-21,26-27,29H2,1-3H3
InChIKeyGCABQPLVEGOIFY-UHFFFAOYSA-N
XLogP10.39
TPSA64.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.85
LogP ≤ 510.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-N-[4-(4-{2-[3-(2-amino-ethyl)-1H-indol-5-yloxy]-acetyl}-piperazin-1-yl)-phenyl]-acetamide
CID 10008868
2-(5-{3-[3-(2-Amino-ethyl)-1H-indol-5-yloxymethyl]-benzyloxy}-1H-indol-3-yl)-ethylamine
CID 10647387
2-(5-{2-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-ethoxy}-1H-indol-3-yl)-ethylamine
CID 10809674
2-(5-{6-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-hexyloxy}-1H-indol-3-yl)-ethylamine
CID 10836606
2-(5-((4-((3-(2-aminoethyl)-1H-indol-5-yloxy)methyl)phenyl)methoxy)-1H-indol-3-yl)ethanamine
CID 11797998
7-Benzyloxygramine
CID 260807
3-[(2S)-2-amino-3-{[5-(4-fluorophenyl)pyridin-3-yl]oxy}propyl]-1H-indole
CID 10193747
2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-[1-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperidin-4-yl]piperidin-1-yl]ethanone
CID 10531639
2-{5-[2-(4-{2-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-ethyl}-piperazin-1-yl)-ethoxy]-1H-indol-3-yl}-ethylamine
CID 10791244
1,3-Bis-{2-[3-(2-amino-ethyl)-1H-indol-5-yloxy]-ethyl}-urea
CID 10837858
2-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-N-(4-{2-[3-(2-amino-ethyl)-1H-indol-5-yloxy]-acetylamino}-phenyl)-acetamide
CID 11800592
2-(5-{2-[3-(2-Amino-ethyl)-1H-indol-5-yloxymethyl]-benzyloxy}-1H-indol-3-yl)-ethylamine
CID 11797999

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,6-difluoro-5-methoxy-1-methylindol-3-yl)ethyl]-2-[2-(7-methoxy-1H-indol-3-yl)ethyl]-2-[(3-phenoxyphenyl)methyl]-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]hydrazine?
The IUPAC name of 1-[2-(4,6-difluoro-5-methoxy-1-methylindol-3-yl)ethyl]-2-[2-(7-methoxy-1H-indol-3-yl)ethyl]-2-[(3-phenoxyphenyl)methyl]-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]hydrazine (CID 91137631) is 1-[2-(4,6-difluoro-5-methoxy-1-methylindol-3-yl)ethyl]-2-[2-(7-methoxy-1H-indol-3-yl)ethyl]-2-[(3-phenoxyphenyl)methyl]-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]hydrazine.
What is the SMILES notation for 1-[2-(4,6-difluoro-5-methoxy-1-methylindol-3-yl)ethyl]-2-[2-(7-methoxy-1H-indol-3-yl)ethyl]-2-[(3-phenoxyphenyl)methyl]-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]hydrazine?
The canonical SMILES for 1-[2-(4,6-difluoro-5-methoxy-1-methylindol-3-yl)ethyl]-2-[2-(7-methoxy-1H-indol-3-yl)ethyl]-2-[(3-phenoxyphenyl)methyl]-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]hydrazine is COc1c(F)cc2c(c(CCN(Cc3cccc(OCC(F)(F)F)c3)N(CCc3c[nH]c4c(OC)cccc34)Cc3cccc(Oc4ccccc4)c3)cn2C)c1F.
What is the InChIKey of 1-[2-(4,6-difluoro-5-methoxy-1-methylindol-3-yl)ethyl]-2-[2-(7-methoxy-1H-indol-3-yl)ethyl]-2-[(3-phenoxyphenyl)methyl]-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]hydrazine?
The InChIKey is GCABQPLVEGOIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43F5N4O4/c1-52-28-33(41-39(52)24-38(46)44(56-3)42(41)47)19-21-54(26-30-10-7-14-35(22-30)57-29-45(48,49)50)53(20-18-32-25-51-43-37(32)16-9-17-40(43)55-2)27-31-11-8-15-36(23-31)58-34-12-5-4-6-13-34/h4-17,22-25,28,51H,18-21,26-27,29H2,1-3H3.
What are the key properties of 1-[2-(4,6-difluoro-5-methoxy-1-methylindol-3-yl)ethyl]-2-[2-(7-methoxy-1H-indol-3-yl)ethyl]-2-[(3-phenoxyphenyl)methyl]-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]hydrazine?
1-[2-(4,6-difluoro-5-methoxy-1-methylindol-3-yl)ethyl]-2-[2-(7-methoxy-1H-indol-3-yl)ethyl]-2-[(3-phenoxyphenyl)methyl]-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]hydrazine has a molecular weight of 798.85 g/mol, XLogP of 10.39, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,6-difluoro-5-methoxy-1-methylindol-3-yl)ethyl]-2-[2-(7-methoxy-1H-indol-3-yl)ethyl]-2-[(3-phenoxyphenyl)methyl]-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]hydrazine is sourced from PubChem (CID 91137631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).