3-[[6-[bis(6-hydroxy-1H-indol-3-yl)methyl]-3-pyridinyl]-(6-hydroxy-1H-indol-3-yl)methyl]-1H-indol-6-ol

C39H29N5O4 — CID 127035274

IUPAC3-[[6-[bis(6-hydroxy-1H-indol-3-yl)methyl]-3-pyridinyl]-(6-hydroxy-1H-indol-3-yl)methyl]-1H-indol-6-ol
SMILESOc1ccc2c(C(c3ccc(C(c4c[nH]c5cc(O)ccc45)c4c[nH]c5cc(O)ccc45)nc3)c3c[nH]c4cc(O)ccc34)c[nH]c2c1
InChIInChI=1S/C39H29N5O4/c45-21-2-6-25-29(16-41-34(25)11-21)38(30-17-42-35-12-22(46)3-7-26(30)35)20-1-10-33(40-15-20)39(31-18-43-36-13-23(47)4-8-27(31)36)32-19-44-37-14-24(48)5-9-28(32)37/h1-19,38-39,41-48H
InChIKeyPGUZQQHHQYTXDR-UHFFFAOYSA-N
MW631.69 g/mol
LogP8.19
Rot. Bonds6

About 3-[[6-[bis(6-hydroxy-1H-indol-3-yl)methyl]-3-pyridinyl]-(6-hydroxy-1H-indol-3-yl)methyl]-1H-indol-6-ol

3-[[6-[bis(6-hydroxy-1H-indol-3-yl)methyl]-3-pyridinyl]-(6-hydroxy-1H-indol-3-yl)methyl]-1H-indol-6-ol (PubChem CID 127035274) has the molecular formula C39H29N5O4 and a molecular weight of 631.69 g/mol. Its IUPAC name is 3-[[6-[bis(6-hydroxy-1H-indol-3-yl)methyl]-3-pyridinyl]-(6-hydroxy-1H-indol-3-yl)methyl]-1H-indol-6-ol.

Molecular Properties

Compound Name3-[[6-[bis(6-hydroxy-1H-indol-3-yl)methyl]-3-pyridinyl]-(6-hydroxy-1H-indol-3-yl)methyl]-1H-indol-6-ol
PubChem CID127035274
Molecular FormulaC39H29N5O4
Molecular Weight631.69 g/mol
Exact Mass631.22
IUPAC Name3-[[6-[bis(6-hydroxy-1H-indol-3-yl)methyl]-3-pyridinyl]-(6-hydroxy-1H-indol-3-yl)methyl]-1H-indol-6-ol
SMILESOc1ccc2c(C(c3ccc(C(c4c[nH]c5cc(O)ccc45)c4c[nH]c5cc(O)ccc45)nc3)c3c[nH]c4cc(O)ccc34)c[nH]c2c1
InChIInChI=1S/C39H29N5O4/c45-21-2-6-25-29(16-41-34(25)11-21)38(30-17-42-35-12-22(46)3-7-26(30)35)20-1-10-33(40-15-20)39(31-18-43-36-13-23(47)4-8-27(31)36)32-19-44-37-14-24(48)5-9-28(32)37/h1-19,38-39,41-48H
InChIKeyPGUZQQHHQYTXDR-UHFFFAOYSA-N
XLogP8.19
TPSA156.97 Ų
H-Bond Donors8
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500631.69
LogP ≤ 58.19
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[bis(6-hydroxy-1H-indol-3-yl)methyl]-3-pyridinyl]-(6-hydroxy-1H-indol-3-yl)methyl]-1H-indol-6-ol?
The IUPAC name of 3-[[6-[bis(6-hydroxy-1H-indol-3-yl)methyl]-3-pyridinyl]-(6-hydroxy-1H-indol-3-yl)methyl]-1H-indol-6-ol (CID 127035274) is 3-[[6-[bis(6-hydroxy-1H-indol-3-yl)methyl]-3-pyridinyl]-(6-hydroxy-1H-indol-3-yl)methyl]-1H-indol-6-ol.
What is the SMILES notation for 3-[[6-[bis(6-hydroxy-1H-indol-3-yl)methyl]-3-pyridinyl]-(6-hydroxy-1H-indol-3-yl)methyl]-1H-indol-6-ol?
The canonical SMILES for 3-[[6-[bis(6-hydroxy-1H-indol-3-yl)methyl]-3-pyridinyl]-(6-hydroxy-1H-indol-3-yl)methyl]-1H-indol-6-ol is Oc1ccc2c(C(c3ccc(C(c4c[nH]c5cc(O)ccc45)c4c[nH]c5cc(O)ccc45)nc3)c3c[nH]c4cc(O)ccc34)c[nH]c2c1.
What is the InChIKey of 3-[[6-[bis(6-hydroxy-1H-indol-3-yl)methyl]-3-pyridinyl]-(6-hydroxy-1H-indol-3-yl)methyl]-1H-indol-6-ol?
The InChIKey is PGUZQQHHQYTXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29N5O4/c45-21-2-6-25-29(16-41-34(25)11-21)38(30-17-42-35-12-22(46)3-7-26(30)35)20-1-10-33(40-15-20)39(31-18-43-36-13-23(47)4-8-27(31)36)32-19-44-37-14-24(48)5-9-28(32)37/h1-19,38-39,41-48H.
What are the key properties of 3-[[6-[bis(6-hydroxy-1H-indol-3-yl)methyl]-3-pyridinyl]-(6-hydroxy-1H-indol-3-yl)methyl]-1H-indol-6-ol?
3-[[6-[bis(6-hydroxy-1H-indol-3-yl)methyl]-3-pyridinyl]-(6-hydroxy-1H-indol-3-yl)methyl]-1H-indol-6-ol has a molecular weight of 631.69 g/mol, XLogP of 8.19, 6 rotatable bonds, 8 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[bis(6-hydroxy-1H-indol-3-yl)methyl]-3-pyridinyl]-(6-hydroxy-1H-indol-3-yl)methyl]-1H-indol-6-ol is sourced from PubChem (CID 127035274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).