3-[[5-[[3-[bis(2-methyl-1H-indol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole

C53H48N4O2 — CID 139225234

IUPAC3-[[5-[[3-[bis(2-methyl-1H-indol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole
SMILESCOc1ccc(Cc2ccc(OC)c(C(c3c(C)[nH]c4ccccc34)c3c(C)[nH]c4ccccc34)c2)cc1C(c1c(C)[nH]c2ccccc12)c1c(C)[nH]c2ccccc12
InChIInChI=1S/C53H48N4O2/c1-30-48(36-15-7-11-19-42(36)54-30)52(49-31(2)55-43-20-12-8-16-37(43)49)40-28-34(23-25-46(40)58-5)27-35-24-26-47(59-6)41(29-35)53(50-32(3)56-44-21-13-9-17-38(44)50)51-33(4)57-45-22-14-10-18-39(45)51/h7-26,28-29,52-57H,27H2,1-6H3
InChIKeyPRWSLRQKENYJIE-UHFFFAOYSA-N
MW772.99 g/mol
LogP12.81
Rot. Bonds10

About 3-[[5-[[3-[bis(2-methyl-1H-indol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole

3-[[5-[[3-[bis(2-methyl-1H-indol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole (PubChem CID 139225234) has the molecular formula C53H48N4O2 and a molecular weight of 772.99 g/mol. Its IUPAC name is 3-[[5-[[3-[bis(2-methyl-1H-indol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole.

Molecular Properties

Compound Name3-[[5-[[3-[bis(2-methyl-1H-indol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole
PubChem CID139225234
Molecular FormulaC53H48N4O2
Molecular Weight772.99 g/mol
Exact Mass772.38
IUPAC Name3-[[5-[[3-[bis(2-methyl-1H-indol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole
SMILESCOc1ccc(Cc2ccc(OC)c(C(c3c(C)[nH]c4ccccc34)c3c(C)[nH]c4ccccc34)c2)cc1C(c1c(C)[nH]c2ccccc12)c1c(C)[nH]c2ccccc12
InChIInChI=1S/C53H48N4O2/c1-30-48(36-15-7-11-19-42(36)54-30)52(49-31(2)55-43-20-12-8-16-37(43)49)40-28-34(23-25-46(40)58-5)27-35-24-26-47(59-6)41(29-35)53(50-32(3)56-44-21-13-9-17-38(44)50)51-33(4)57-45-22-14-10-18-39(45)51/h7-26,28-29,52-57H,27H2,1-6H3
InChIKeyPRWSLRQKENYJIE-UHFFFAOYSA-N
XLogP12.81
TPSA81.62 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.99
LogP ≤ 512.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Indoxole
CID 21129
5,10,15,20-Tetrakis(4-methoxyphenyl)porphyrin
CID 135404412
3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-2-(2-methoxyphenyl)-1H-indole
CID 11281707
5,15-bis-(3-Methoxy-phenyl)-porphyrin
CID 135503060
5,15-Bis(4-methoxyphenyl)porphyrin
CID 135922930
Bisgerayafoline B
CID 71725436
Bisgerayafoline C
CID 71725437
Bismurrayafoline E
CID 101150699
5-(4-Methoxyphenyl)-15-phenylporphyrin
CID 135404821
5-(3-Methoxyphenyl)-15-phenyl-21,23-dihydroporphyrin
CID 135438562
5-(3-Methoxyphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 135503083
2-(Benzyloxy)-7-methoxy-1-methyl-9H-carbazole
CID 24897698

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[3-[bis(2-methyl-1H-indol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole?
The IUPAC name of 3-[[5-[[3-[bis(2-methyl-1H-indol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole (CID 139225234) is 3-[[5-[[3-[bis(2-methyl-1H-indol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole.
What is the SMILES notation for 3-[[5-[[3-[bis(2-methyl-1H-indol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole?
The canonical SMILES for 3-[[5-[[3-[bis(2-methyl-1H-indol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole is COc1ccc(Cc2ccc(OC)c(C(c3c(C)[nH]c4ccccc34)c3c(C)[nH]c4ccccc34)c2)cc1C(c1c(C)[nH]c2ccccc12)c1c(C)[nH]c2ccccc12.
What is the InChIKey of 3-[[5-[[3-[bis(2-methyl-1H-indol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole?
The InChIKey is PRWSLRQKENYJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H48N4O2/c1-30-48(36-15-7-11-19-42(36)54-30)52(49-31(2)55-43-20-12-8-16-37(43)49)40-28-34(23-25-46(40)58-5)27-35-24-26-47(59-6)41(29-35)53(50-32(3)56-44-21-13-9-17-38(44)50)51-33(4)57-45-22-14-10-18-39(45)51/h7-26,28-29,52-57H,27H2,1-6H3.
What are the key properties of 3-[[5-[[3-[bis(2-methyl-1H-indol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole?
3-[[5-[[3-[bis(2-methyl-1H-indol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole has a molecular weight of 772.99 g/mol, XLogP of 12.81, 10 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[[3-[bis(2-methyl-1H-indol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole is sourced from PubChem (CID 139225234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).