2-[bis(1H-indol-3-yl)methyl]-4-[[3-[(2-hydroxy-4-methoxyphenyl)-(1H-indol-3-yl)methyl]indol-1-yl]methyl]phenol

C48H38N4O3 — CID 137496005

IUPAC2-[bis(1H-indol-3-yl)methyl]-4-[[3-[(2-hydroxy-4-methoxyphenyl)-(1H-indol-3-yl)methyl]indol-1-yl]methyl]phenol
SMILESCOc1ccc(C(c2c[nH]c3ccccc23)c2cn(Cc3ccc(O)c(C(c4c[nH]c5ccccc45)c4c[nH]c5ccccc45)c3)c3ccccc23)c(O)c1
InChIInChI=1S/C48H38N4O3/c1-55-30-19-20-35(46(54)23-30)47(37-24-49-41-14-6-2-10-31(37)41)40-28-52(44-17-9-5-13-34(40)44)27-29-18-21-45(53)36(22-29)48(38-25-50-42-15-7-3-11-32(38)42)39-26-51-43-16-8-4-12-33(39)43/h2-26,28,47-51,53-54H,27H2,1H3
InChIKeyVBNZHLBAFHJALP-UHFFFAOYSA-N
MW718.86 g/mol
LogP10.91
Rot. Bonds9

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

2-[bis(1H-indol-3-yl)methyl]-4-[[3-[(2-hydroxy-4-methoxyphenyl)-(1H-indol-3-yl)methyl]indol-1-yl]methyl]phenol (PubChem CID 137496005) has the molecular formula C48H38N4O3 and a molecular weight of 718.86 g/mol. Its IUPAC name is 2-[bis(1H-indol-3-yl)methyl]-4-[[3-[(2-hydroxy-4-methoxyphenyl)-(1H-indol-3-yl)methyl]indol-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-[bis(1H-indol-3-yl)methyl]-4-[[3-[(2-hydroxy-4-methoxyphenyl)-(1H-indol-3-yl)methyl]indol-1-yl]methyl]phenol
PubChem CID137496005
Molecular FormulaC48H38N4O3
Molecular Weight718.86 g/mol
Exact Mass718.29
IUPAC Name2-[bis(1H-indol-3-yl)methyl]-4-[[3-[(2-hydroxy-4-methoxyphenyl)-(1H-indol-3-yl)methyl]indol-1-yl]methyl]phenol
SMILESCOc1ccc(C(c2c[nH]c3ccccc23)c2cn(Cc3ccc(O)c(C(c4c[nH]c5ccccc45)c4c[nH]c5ccccc45)c3)c3ccccc23)c(O)c1
InChIInChI=1S/C48H38N4O3/c1-55-30-19-20-35(46(54)23-30)47(37-24-49-41-14-6-2-10-31(37)41)40-28-52(44-17-9-5-13-34(40)44)27-29-18-21-45(53)36(22-29)48(38-25-50-42-15-7-3-11-32(38)42)39-26-51-43-16-8-4-12-33(39)43/h2-26,28,47-51,53-54H,27H2,1H3
InChIKeyVBNZHLBAFHJALP-UHFFFAOYSA-N
XLogP10.91
TPSA101.99 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.86
LogP ≤ 510.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(1H-indol-3-yl)methyl]-4-[[3-[(2-hydroxy-4-methoxyphenyl)-(1H-indol-3-yl)methyl]indol-1-yl]methyl]phenol?
The IUPAC name of 2-[bis(1H-indol-3-yl)methyl]-4-[[3-[(2-hydroxy-4-methoxyphenyl)-(1H-indol-3-yl)methyl]indol-1-yl]methyl]phenol (CID 137496005) is 2-[bis(1H-indol-3-yl)methyl]-4-[[3-[(2-hydroxy-4-methoxyphenyl)-(1H-indol-3-yl)methyl]indol-1-yl]methyl]phenol.
What is the SMILES notation for 2-[bis(1H-indol-3-yl)methyl]-4-[[3-[(2-hydroxy-4-methoxyphenyl)-(1H-indol-3-yl)methyl]indol-1-yl]methyl]phenol?
The canonical SMILES for 2-[bis(1H-indol-3-yl)methyl]-4-[[3-[(2-hydroxy-4-methoxyphenyl)-(1H-indol-3-yl)methyl]indol-1-yl]methyl]phenol is COc1ccc(C(c2c[nH]c3ccccc23)c2cn(Cc3ccc(O)c(C(c4c[nH]c5ccccc45)c4c[nH]c5ccccc45)c3)c3ccccc23)c(O)c1.
What is the InChIKey of 2-[bis(1H-indol-3-yl)methyl]-4-[[3-[(2-hydroxy-4-methoxyphenyl)-(1H-indol-3-yl)methyl]indol-1-yl]methyl]phenol?
The InChIKey is VBNZHLBAFHJALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38N4O3/c1-55-30-19-20-35(46(54)23-30)47(37-24-49-41-14-6-2-10-31(37)41)40-28-52(44-17-9-5-13-34(40)44)27-29-18-21-45(53)36(22-29)48(38-25-50-42-15-7-3-11-32(38)42)39-26-51-43-16-8-4-12-33(39)43/h2-26,28,47-51,53-54H,27H2,1H3.
What are the key properties of 2-[bis(1H-indol-3-yl)methyl]-4-[[3-[(2-hydroxy-4-methoxyphenyl)-(1H-indol-3-yl)methyl]indol-1-yl]methyl]phenol?
2-[bis(1H-indol-3-yl)methyl]-4-[[3-[(2-hydroxy-4-methoxyphenyl)-(1H-indol-3-yl)methyl]indol-1-yl]methyl]phenol has a molecular weight of 718.86 g/mol, XLogP of 10.91, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(1H-indol-3-yl)methyl]-4-[[3-[(2-hydroxy-4-methoxyphenyl)-(1H-indol-3-yl)methyl]indol-1-yl]methyl]phenol is sourced from PubChem (CID 137496005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).