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

C49H40N4O2 — CID 139225218

IUPAC3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole
SMILESCOc1ccc(Cc2ccc(OC)c(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c2)cc1C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C49H40N4O2/c1-54-46-21-19-30(24-36(46)48(38-26-50-42-15-7-3-11-32(38)42)39-27-51-43-16-8-4-12-33(39)43)23-31-20-22-47(55-2)37(25-31)49(40-28-52-44-17-9-5-13-34(40)44)41-29-53-45-18-10-6-14-35(41)45/h3-22,24-29,48-53H,23H2,1-2H3
InChIKeyRVLCVSBGPXHCEK-UHFFFAOYSA-N
MW716.89 g/mol
LogP11.58
Rot. Bonds10

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

3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole (PubChem CID 139225218) has the molecular formula C49H40N4O2 and a molecular weight of 716.89 g/mol. Its IUPAC name is 3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole.

Molecular Properties

Compound Name3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole
PubChem CID139225218
Molecular FormulaC49H40N4O2
Molecular Weight716.89 g/mol
Exact Mass716.32
IUPAC Name3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole
SMILESCOc1ccc(Cc2ccc(OC)c(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c2)cc1C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C49H40N4O2/c1-54-46-21-19-30(24-36(46)48(38-26-50-42-15-7-3-11-32(38)42)39-27-51-43-16-8-4-12-33(39)43)23-31-20-22-47(55-2)37(25-31)49(40-28-52-44-17-9-5-13-34(40)44)41-29-53-45-18-10-6-14-35(41)45/h3-22,24-29,48-53H,23H2,1-2H3
InChIKeyRVLCVSBGPXHCEK-UHFFFAOYSA-N
XLogP11.58
TPSA81.62 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.89
LogP ≤ 511.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-{3-[3-(2-Amino-ethyl)-1H-indol-5-yloxymethyl]-benzyloxy}-1H-indol-3-yl)-ethylamine
CID 10647387
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
1H-Indole, 3,3'-methylenebis[5-methoxy-
CID 9944370
5,10,15,20-Tetrakis(4-methoxyphenyl)porphyrin
CID 135404412
2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethan-1-amine
CID 3124849
5-Methoxy-3-{4-[4-(4-methoxy-phenyl)-3,6-dihydro-2H-pyridin-1-yl]-butyl}-1H-indole
CID 44396409
3-{4-[4-(2-Methoxy-phenyl)-piperidin-1-yl]-butyl}-1H-indole
CID 10338706
3-(1H-indol-2-ylmethyl)-5-methoxy-1H-indole
CID 12989853
5-methoxy-3-[1-[(4-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole
CID 155521049
(3S,4R)-N-(1H-indol-5-ylmethyl)-4-(4-{3-[(2-methoxyphenyl)methoxy]propoxy}phenyl)piperidin-3-amine
CID 23647862
2-(1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]ethanamine
CID 394104

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole?
The IUPAC name of 3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole (CID 139225218) is 3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole.
What is the SMILES notation for 3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole?
The canonical SMILES for 3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole is COc1ccc(Cc2ccc(OC)c(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c2)cc1C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12.
What is the InChIKey of 3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole?
The InChIKey is RVLCVSBGPXHCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H40N4O2/c1-54-46-21-19-30(24-36(46)48(38-26-50-42-15-7-3-11-32(38)42)39-27-51-43-16-8-4-12-33(39)43)23-31-20-22-47(55-2)37(25-31)49(40-28-52-44-17-9-5-13-34(40)44)41-29-53-45-18-10-6-14-35(41)45/h3-22,24-29,48-53H,23H2,1-2H3.
What are the key properties of 3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole?
3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole has a molecular weight of 716.89 g/mol, XLogP of 11.58, 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(1H-indol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole is sourced from PubChem (CID 139225218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).