3-[1,6,6-tris(1H-indol-3-yl)hexyl]-1H-indole

C38H34N4 — CID 139234853

IUPAC3-[1,6,6-tris(1H-indol-3-yl)hexyl]-1H-indole
SMILESc1ccc2c(C(CCCCC(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c[nH]c2c1
InChIInChI=1S/C38H34N4/c1(11-25(31-21-39-35-17-7-3-13-27(31)35)32-22-40-36-18-8-4-14-28(32)36)2-12-26(33-23-41-37-19-9-5-15-29(33)37)34-24-42-38-20-10-6-16-30(34)38/h3-10,13-26,39-42H,1-2,11-12H2
InChIKeyAFUPAFZYOWUPLT-UHFFFAOYSA-N
MW546.72 g/mol
LogP10.14
Rot. Bonds9

About 3-[1,6,6-tris(1H-indol-3-yl)hexyl]-1H-indole

3-[1,6,6-tris(1H-indol-3-yl)hexyl]-1H-indole (PubChem CID 139234853) has the molecular formula C38H34N4 and a molecular weight of 546.72 g/mol. Its IUPAC name is 3-[1,6,6-tris(1H-indol-3-yl)hexyl]-1H-indole.

Molecular Properties

Compound Name3-[1,6,6-tris(1H-indol-3-yl)hexyl]-1H-indole
PubChem CID139234853
Molecular FormulaC38H34N4
Molecular Weight546.72 g/mol
Exact Mass546.28
IUPAC Name3-[1,6,6-tris(1H-indol-3-yl)hexyl]-1H-indole
SMILESc1ccc2c(C(CCCCC(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c[nH]c2c1
InChIInChI=1S/C38H34N4/c1(11-25(31-21-39-35-17-7-3-13-27(31)35)32-22-40-36-18-8-4-14-28(32)36)2-12-26(33-23-41-37-19-9-5-15-29(33)37)34-24-42-38-20-10-6-16-30(34)38/h3-10,13-26,39-42H,1-2,11-12H2
InChIKeyAFUPAFZYOWUPLT-UHFFFAOYSA-N
XLogP10.14
TPSA63.16 Ų
H-Bond Donors4
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.72
LogP ≤ 510.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,3'-Diindolylmethane
CID 3071
Indalpine
CID 44668
Serdemetan
CID 11609586
3-(1,2,3,6-Tetrahydropyridin-4-yl)-1H-indole
CID 2761023
3-(2-(4-Pyridyl)ethyl)indole
CID 27934
N-[2-(1H-indol-3-yl)ethyl]acridin-9-amine
CID 2946841
2-(1H-indol-3-yl)-2-phenylethan-1-amine
CID 609935
5,10,15,20-Tetra(4-pyridyl)porphyrin
CID 135411729
2-[2,2-bis(1H-indol-3-yl)ethyl]aniline
CID 236191
5-(3-Benzylpyrrolidin-3-YL)-1H-indole (structural mix)
CID 44230732
3-(1-Benzyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 6618861
3-(4-pyridyl)-1H-indole
CID 644354

Frequently Asked Questions

What is the IUPAC name of 3-[1,6,6-tris(1H-indol-3-yl)hexyl]-1H-indole?
The IUPAC name of 3-[1,6,6-tris(1H-indol-3-yl)hexyl]-1H-indole (CID 139234853) is 3-[1,6,6-tris(1H-indol-3-yl)hexyl]-1H-indole.
What is the SMILES notation for 3-[1,6,6-tris(1H-indol-3-yl)hexyl]-1H-indole?
The canonical SMILES for 3-[1,6,6-tris(1H-indol-3-yl)hexyl]-1H-indole is c1ccc2c(C(CCCCC(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c[nH]c2c1.
What is the InChIKey of 3-[1,6,6-tris(1H-indol-3-yl)hexyl]-1H-indole?
The InChIKey is AFUPAFZYOWUPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N4/c1(11-25(31-21-39-35-17-7-3-13-27(31)35)32-22-40-36-18-8-4-14-28(32)36)2-12-26(33-23-41-37-19-9-5-15-29(33)37)34-24-42-38-20-10-6-16-30(34)38/h3-10,13-26,39-42H,1-2,11-12H2.
What are the key properties of 3-[1,6,6-tris(1H-indol-3-yl)hexyl]-1H-indole?
3-[1,6,6-tris(1H-indol-3-yl)hexyl]-1H-indole has a molecular weight of 546.72 g/mol, XLogP of 10.14, 9 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,6,6-tris(1H-indol-3-yl)hexyl]-1H-indole is sourced from PubChem (CID 139234853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).