2,3-bis(1H-indol-3-ylmethyl)-1H-indole;tris(1H-indole)

C50H42N6 — CID 68825863

IUPAC2,3-bis(1H-indol-3-ylmethyl)-1H-indole;tris(1H-indole)
SMILESc1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1.c1ccc2c(Cc3[nH]c4ccccc4c3Cc3c[nH]c4ccccc34)c[nH]c2c1
InChIInChI=1S/C26H21N3.3C8H7N/c1-4-10-23-19(7-1)17(15-27-23)13-22-21-9-3-6-12-25(21)29-26(22)14-18-16-28-24-11-5-2-8-20(18)24;3*1-2-4-8-7(3-1)5-6-9-8/h1-12,15-16,27-29H,13-14H2;3*1-6,9H
InChIKeyKEKOHHVIRKHBOV-UHFFFAOYSA-N
MW726.93 g/mol
LogP12.82
Rot. Bonds4

About 2,3-bis(1H-indol-3-ylmethyl)-1H-indole;tris(1H-indole)

2,3-bis(1H-indol-3-ylmethyl)-1H-indole;tris(1H-indole) (PubChem CID 68825863) has the molecular formula C50H42N6 and a molecular weight of 726.93 g/mol. Its IUPAC name is 2,3-bis(1H-indol-3-ylmethyl)-1H-indole;tris(1H-indole).

Molecular Properties

Compound Name2,3-bis(1H-indol-3-ylmethyl)-1H-indole;tris(1H-indole)
PubChem CID68825863
Molecular FormulaC50H42N6
Molecular Weight726.93 g/mol
Exact Mass726.35
IUPAC Name2,3-bis(1H-indol-3-ylmethyl)-1H-indole;tris(1H-indole)
SMILESc1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1.c1ccc2c(Cc3[nH]c4ccccc4c3Cc3c[nH]c4ccccc34)c[nH]c2c1
InChIInChI=1S/C26H21N3.3C8H7N/c1-4-10-23-19(7-1)17(15-27-23)13-22-21-9-3-6-12-25(21)29-26(22)14-18-16-28-24-11-5-2-8-20(18)24;3*1-2-4-8-7(3-1)5-6-9-8/h1-12,15-16,27-29H,13-14H2;3*1-6,9H
InChIKeyKEKOHHVIRKHBOV-UHFFFAOYSA-N
XLogP12.82
TPSA94.74 Ų
H-Bond Donors6
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.93
LogP ≤ 512.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(1H-indol-3-ylmethyl)-1H-indole;tris(1H-indole)?
The IUPAC name of 2,3-bis(1H-indol-3-ylmethyl)-1H-indole;tris(1H-indole) (CID 68825863) is 2,3-bis(1H-indol-3-ylmethyl)-1H-indole;tris(1H-indole).
What is the SMILES notation for 2,3-bis(1H-indol-3-ylmethyl)-1H-indole;tris(1H-indole)?
The canonical SMILES for 2,3-bis(1H-indol-3-ylmethyl)-1H-indole;tris(1H-indole) is c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1.c1ccc2c(Cc3[nH]c4ccccc4c3Cc3c[nH]c4ccccc34)c[nH]c2c1.
What is the InChIKey of 2,3-bis(1H-indol-3-ylmethyl)-1H-indole;tris(1H-indole)?
The InChIKey is KEKOHHVIRKHBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3.3C8H7N/c1-4-10-23-19(7-1)17(15-27-23)13-22-21-9-3-6-12-25(21)29-26(22)14-18-16-28-24-11-5-2-8-20(18)24;3*1-2-4-8-7(3-1)5-6-9-8/h1-12,15-16,27-29H,13-14H2;3*1-6,9H.
What are the key properties of 2,3-bis(1H-indol-3-ylmethyl)-1H-indole;tris(1H-indole)?
2,3-bis(1H-indol-3-ylmethyl)-1H-indole;tris(1H-indole) has a molecular weight of 726.93 g/mol, XLogP of 12.82, 4 rotatable bonds, 6 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(1H-indol-3-ylmethyl)-1H-indole;tris(1H-indole) is sourced from PubChem (CID 68825863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).