3-benzyl-5-[3-benzyl-1-[[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]-2-(2H-tetrazol-5-yl)indol-5-yl]oxy-1-[[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]-2-(2H-tetrazol-5-yl)indole

C64H44F12N10O3 — CID 139907378

IUPAC3-benzyl-5-[3-benzyl-1-[[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]-2-(2H-tetrazol-5-yl)indol-5-yl]oxy-1-[[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]-2-(2H-tetrazol-5-yl)indole
SMILESFC(F)(F)c1cc(OCc2ccc(Cn3c(-c4nn[nH]n4)c(Cc4ccccc4)c4cc(Oc5ccc6c(c5)c(Cc5ccccc5)c(-c5nn[nH]n5)n6Cc5ccc(COc6cc(C(F)(F)F)cc(C(F)(F)F)c6)cc5)ccc43)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C64H44F12N10O3/c65-61(66,67)43-25-44(62(68,69)70)28-49(27-43)87-35-41-15-11-39(12-16-41)33-85-55-21-19-47(31-51(55)53(23-37-7-3-1-4-8-37)57(85)59-77-81-82-78-59)89-48-20-22-56-52(32-48)54(24-38-9-5-2-6-10-38)58(60-79-83-84-80-60)86(56)34-40-13-17-42(18-14-40)36-88-50-29-45(63(71,72)73)26-46(30-50)64(74,75)76/h1-22,25-32H,23-24,33-36H2,(H,77,78,81,82)(H,79,80,83,84)
InChIKeyVGZVYALDDSXLOO-UHFFFAOYSA-N
MW1229.10 g/mol
LogP16.26
Rot. Bonds18

About 3-benzyl-5-[3-benzyl-1-[[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]-2-(2H-tetrazol-5-yl)indol-5-yl]oxy-1-[[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]-2-(2H-tetrazol-5-yl)indole

3-benzyl-5-[3-benzyl-1-[[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]-2-(2H-tetrazol-5-yl)indol-5-yl]oxy-1-[[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]-2-(2H-tetrazol-5-yl)indole (PubChem CID 139907378) has the molecular formula C64H44F12N10O3 and a molecular weight of 1229.10 g/mol. Its IUPAC name is 3-benzyl-5-[3-benzyl-1-[[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]-2-(2H-tetrazol-5-yl)indol-5-yl]oxy-1-[[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]-2-(2H-tetrazol-5-yl)indole.

Molecular Properties

Compound Name3-benzyl-5-[3-benzyl-1-[[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]-2-(2H-tetrazol-5-yl)indol-5-yl]oxy-1-[[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]-2-(2H-tetrazol-5-yl)indole
PubChem CID139907378
Molecular FormulaC64H44F12N10O3
Molecular Weight1229.10 g/mol
Exact Mass1228.34
IUPAC Name3-benzyl-5-[3-benzyl-1-[[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]-2-(2H-tetrazol-5-yl)indol-5-yl]oxy-1-[[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]-2-(2H-tetrazol-5-yl)indole
SMILESFC(F)(F)c1cc(OCc2ccc(Cn3c(-c4nn[nH]n4)c(Cc4ccccc4)c4cc(Oc5ccc6c(c5)c(Cc5ccccc5)c(-c5nn[nH]n5)n6Cc5ccc(COc6cc(C(F)(F)F)cc(C(F)(F)F)c6)cc5)ccc43)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C64H44F12N10O3/c65-61(66,67)43-25-44(62(68,69)70)28-49(27-43)87-35-41-15-11-39(12-16-41)33-85-55-21-19-47(31-51(55)53(23-37-7-3-1-4-8-37)57(85)59-77-81-82-78-59)89-48-20-22-56-52(32-48)54(24-38-9-5-2-6-10-38)58(60-79-83-84-80-60)86(56)34-40-13-17-42(18-14-40)36-88-50-29-45(63(71,72)73)26-46(30-50)64(74,75)76/h1-22,25-32H,23-24,33-36H2,(H,77,78,81,82)(H,79,80,83,84)
InChIKeyVGZVYALDDSXLOO-UHFFFAOYSA-N
XLogP16.26
TPSA146.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001229.10
LogP ≤ 516.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 3-benzyl-5-[3-benzyl-1-[[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]-2-(2H-tetrazol-5-yl)indol-5-yl]oxy-1-[[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]-2-(2H-tetrazol-5-yl)indole with MolForge

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Related Compounds

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6-fluoro-5-methoxy-2-phenyl-1-[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]indole
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1-(4-Isopropoxyphenyl)-2-(tetrazol-5-yl)-5-(4-trifluoromethylphenoxy)indole
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CID 122431491
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N'-amino-1-[[4-[[3-(difluoromethyl)-5-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]-5-[(2E,4Z,6Z)-octa-2,4,6-trienoxy]indole-2-carboximidamide;fluoromethane
CID 141994631

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[3-benzyl-1-[[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]-2-(2H-tetrazol-5-yl)indol-5-yl]oxy-1-[[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]-2-(2H-tetrazol-5-yl)indole?
The IUPAC name of 3-benzyl-5-[3-benzyl-1-[[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]-2-(2H-tetrazol-5-yl)indol-5-yl]oxy-1-[[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]-2-(2H-tetrazol-5-yl)indole (CID 139907378) is 3-benzyl-5-[3-benzyl-1-[[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]-2-(2H-tetrazol-5-yl)indol-5-yl]oxy-1-[[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]-2-(2H-tetrazol-5-yl)indole.
What is the SMILES notation for 3-benzyl-5-[3-benzyl-1-[[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]-2-(2H-tetrazol-5-yl)indol-5-yl]oxy-1-[[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]-2-(2H-tetrazol-5-yl)indole?
The canonical SMILES for 3-benzyl-5-[3-benzyl-1-[[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]-2-(2H-tetrazol-5-yl)indol-5-yl]oxy-1-[[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]-2-(2H-tetrazol-5-yl)indole is FC(F)(F)c1cc(OCc2ccc(Cn3c(-c4nn[nH]n4)c(Cc4ccccc4)c4cc(Oc5ccc6c(c5)c(Cc5ccccc5)c(-c5nn[nH]n5)n6Cc5ccc(COc6cc(C(F)(F)F)cc(C(F)(F)F)c6)cc5)ccc43)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-benzyl-5-[3-benzyl-1-[[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]-2-(2H-tetrazol-5-yl)indol-5-yl]oxy-1-[[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]-2-(2H-tetrazol-5-yl)indole?
The InChIKey is VGZVYALDDSXLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H44F12N10O3/c65-61(66,67)43-25-44(62(68,69)70)28-49(27-43)87-35-41-15-11-39(12-16-41)33-85-55-21-19-47(31-51(55)53(23-37-7-3-1-4-8-37)57(85)59-77-81-82-78-59)89-48-20-22-56-52(32-48)54(24-38-9-5-2-6-10-38)58(60-79-83-84-80-60)86(56)34-40-13-17-42(18-14-40)36-88-50-29-45(63(71,72)73)26-46(30-50)64(74,75)76/h1-22,25-32H,23-24,33-36H2,(H,77,78,81,82)(H,79,80,83,84).
What are the key properties of 3-benzyl-5-[3-benzyl-1-[[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]-2-(2H-tetrazol-5-yl)indol-5-yl]oxy-1-[[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]-2-(2H-tetrazol-5-yl)indole?
3-benzyl-5-[3-benzyl-1-[[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]-2-(2H-tetrazol-5-yl)indol-5-yl]oxy-1-[[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]-2-(2H-tetrazol-5-yl)indole has a molecular weight of 1229.10 g/mol, XLogP of 16.26, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[3-benzyl-1-[[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]-2-(2H-tetrazol-5-yl)indol-5-yl]oxy-1-[[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]methyl]-2-(2H-tetrazol-5-yl)indole is sourced from PubChem (CID 139907378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).