3-[[5-[(4-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-[4-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]methyl]phenyl]-1H-indole

C48H45ClN12 — CID 142471977

IUPAC3-[[5-[(4-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-[4-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]methyl]phenyl]-1H-indole
SMILESClc1ccc(Cc2nnc(Cc3c[nH]c4cc(-c5ccc(Cc6nnc(Cc7c[nH]c8ccccc78)n6CCCc6cnc[nH]6)cc5)ccc34)n2CCCc2cnc[nH]2)cc1
InChIInChI=1S/C48H45ClN12/c49-38-16-11-33(12-17-38)22-46-57-59-48(61(46)20-4-6-40-29-51-31-55-40)25-37-27-53-44-23-35(15-18-42(37)44)34-13-9-32(10-14-34)21-45-56-58-47(60(45)19-3-5-39-28-50-30-54-39)24-36-26-52-43-8-2-1-7-41(36)43/h1-2,7-18,23,26-31,52-53H,3-6,19-22,24-25H2,(H,50,54)(H,51,55)
InChIKeyRTNBLKVZZHBGKE-UHFFFAOYSA-N
MW825.43 g/mol
LogP9.23
Rot. Bonds17

About 3-[[5-[(4-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-[4-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]methyl]phenyl]-1H-indole

3-[[5-[(4-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-[4-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]methyl]phenyl]-1H-indole (PubChem CID 142471977) has the molecular formula C48H45ClN12 and a molecular weight of 825.43 g/mol. Its IUPAC name is 3-[[5-[(4-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-[4-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]methyl]phenyl]-1H-indole.

Molecular Properties

Compound Name3-[[5-[(4-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-[4-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]methyl]phenyl]-1H-indole
PubChem CID142471977
Molecular FormulaC48H45ClN12
Molecular Weight825.43 g/mol
Exact Mass824.36
IUPAC Name3-[[5-[(4-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-[4-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]methyl]phenyl]-1H-indole
SMILESClc1ccc(Cc2nnc(Cc3c[nH]c4cc(-c5ccc(Cc6nnc(Cc7c[nH]c8ccccc78)n6CCCc6cnc[nH]6)cc5)ccc34)n2CCCc2cnc[nH]2)cc1
InChIInChI=1S/C48H45ClN12/c49-38-16-11-33(12-17-38)22-46-57-59-48(61(46)20-4-6-40-29-51-31-55-40)25-37-27-53-44-23-35(15-18-42(37)44)34-13-9-32(10-14-34)21-45-56-58-47(60(45)19-3-5-39-28-50-30-54-39)24-36-26-52-43-8-2-1-7-41(36)43/h1-2,7-18,23,26-31,52-53H,3-6,19-22,24-25H2,(H,50,54)(H,51,55)
InChIKeyRTNBLKVZZHBGKE-UHFFFAOYSA-N
XLogP9.23
TPSA150.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.43
LogP ≤ 59.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[[5-[(4-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-[4-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]methyl]phenyl]-1H-indole with MolForge

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Related Compounds

6-fluoro-3-[[5-[(6-fluoro-1H-indol-3-yl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 142471832
3-[[5-[(3-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole
CID 168272497
3-[[5-[(3,4-dichlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 168272821
3-[[5-[(3,4-dichlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole
CID 168275406
3-[[5-[(3-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 168288485
3-[2-[5-[(3,4-dichlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
CID 56945132
3-[[5-benzyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole
CID 142471665
3-[2-[5-[(4-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
CID 142471682
3-[2-[5-[(3,4-dichlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1-methylindole
CID 142471737
3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-phenylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
CID 142471746
3-[2-[5-[(3-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
CID 142471767
3-[2-[5-[(3,5-dichlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
CID 142471828

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(4-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-[4-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]methyl]phenyl]-1H-indole?
The IUPAC name of 3-[[5-[(4-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-[4-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]methyl]phenyl]-1H-indole (CID 142471977) is 3-[[5-[(4-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-[4-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]methyl]phenyl]-1H-indole.
What is the SMILES notation for 3-[[5-[(4-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-[4-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]methyl]phenyl]-1H-indole?
The canonical SMILES for 3-[[5-[(4-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-[4-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]methyl]phenyl]-1H-indole is Clc1ccc(Cc2nnc(Cc3c[nH]c4cc(-c5ccc(Cc6nnc(Cc7c[nH]c8ccccc78)n6CCCc6cnc[nH]6)cc5)ccc34)n2CCCc2cnc[nH]2)cc1.
What is the InChIKey of 3-[[5-[(4-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-[4-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]methyl]phenyl]-1H-indole?
The InChIKey is RTNBLKVZZHBGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H45ClN12/c49-38-16-11-33(12-17-38)22-46-57-59-48(61(46)20-4-6-40-29-51-31-55-40)25-37-27-53-44-23-35(15-18-42(37)44)34-13-9-32(10-14-34)21-45-56-58-47(60(45)19-3-5-39-28-50-30-54-39)24-36-26-52-43-8-2-1-7-41(36)43/h1-2,7-18,23,26-31,52-53H,3-6,19-22,24-25H2,(H,50,54)(H,51,55).
What are the key properties of 3-[[5-[(4-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-[4-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]methyl]phenyl]-1H-indole?
3-[[5-[(4-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-[4-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]methyl]phenyl]-1H-indole has a molecular weight of 825.43 g/mol, XLogP of 9.23, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(4-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-[4-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]methyl]phenyl]-1H-indole is sourced from PubChem (CID 142471977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).