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

C47H36N4O3 — CID 137496006

IUPAC2-[bis(1H-indol-3-yl)methyl]-4-[3-[(2-hydroxy-4-methoxyphenyl)-(1H-indol-3-yl)methyl]indol-1-yl]phenol
SMILESCOc1ccc(C(c2c[nH]c3ccccc23)c2cn(-c3ccc(O)c(C(c4c[nH]c5ccccc45)c4c[nH]c5ccccc45)c3)c3ccccc23)c(O)c1
InChIInChI=1S/C47H36N4O3/c1-54-29-19-20-34(45(53)23-29)46(36-24-48-40-14-6-2-10-30(36)40)39-27-51(43-17-9-5-13-33(39)43)28-18-21-44(52)35(22-28)47(37-25-49-41-15-7-3-11-31(37)41)38-26-50-42-16-8-4-12-32(38)42/h2-27,46-50,52-53H,1H3
InChIKeyODHHSRRFKCFASD-UHFFFAOYSA-N
MW704.83 g/mol
LogP10.85
Rot. Bonds8

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

2-[bis(1H-indol-3-yl)methyl]-4-[3-[(2-hydroxy-4-methoxyphenyl)-(1H-indol-3-yl)methyl]indol-1-yl]phenol (PubChem CID 137496006) has the molecular formula C47H36N4O3 and a molecular weight of 704.83 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]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]phenol
PubChem CID137496006
Molecular FormulaC47H36N4O3
Molecular Weight704.83 g/mol
Exact Mass704.28
IUPAC Name2-[bis(1H-indol-3-yl)methyl]-4-[3-[(2-hydroxy-4-methoxyphenyl)-(1H-indol-3-yl)methyl]indol-1-yl]phenol
SMILESCOc1ccc(C(c2c[nH]c3ccccc23)c2cn(-c3ccc(O)c(C(c4c[nH]c5ccccc45)c4c[nH]c5ccccc45)c3)c3ccccc23)c(O)c1
InChIInChI=1S/C47H36N4O3/c1-54-29-19-20-34(45(53)23-29)46(36-24-48-40-14-6-2-10-30(36)40)39-27-51(43-17-9-5-13-33(39)43)28-18-21-44(52)35(22-28)47(37-25-49-41-15-7-3-11-31(37)41)38-26-50-42-16-8-4-12-32(38)42/h2-27,46-50,52-53H,1H3
InChIKeyODHHSRRFKCFASD-UHFFFAOYSA-N
XLogP10.85
TPSA101.99 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.83
LogP ≤ 510.85
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]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]phenol (CID 137496006) is 2-[bis(1H-indol-3-yl)methyl]-4-[3-[(2-hydroxy-4-methoxyphenyl)-(1H-indol-3-yl)methyl]indol-1-yl]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]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]phenol is COc1ccc(C(c2c[nH]c3ccccc23)c2cn(-c3ccc(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]phenol?
The InChIKey is ODHHSRRFKCFASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H36N4O3/c1-54-29-19-20-34(45(53)23-29)46(36-24-48-40-14-6-2-10-30(36)40)39-27-51(43-17-9-5-13-33(39)43)28-18-21-44(52)35(22-28)47(37-25-49-41-15-7-3-11-31(37)41)38-26-50-42-16-8-4-12-32(38)42/h2-27,46-50,52-53H,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]phenol?
2-[bis(1H-indol-3-yl)methyl]-4-[3-[(2-hydroxy-4-methoxyphenyl)-(1H-indol-3-yl)methyl]indol-1-yl]phenol has a molecular weight of 704.83 g/mol, XLogP of 10.85, 8 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]phenol is sourced from PubChem (CID 137496006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).