3-[1,4,4-tris(1H-indol-3-yl)cyclohexyl]-1H-indole

C38H32N4 — CID 139229715

IUPAC3-[1,4,4-tris(1H-indol-3-yl)cyclohexyl]-1H-indole
SMILESc1ccc2c(C3(c4c[nH]c5ccccc45)CCC(c4c[nH]c5ccccc45)(c4c[nH]c5ccccc45)CC3)c[nH]c2c1
InChIInChI=1S/C38H32N4/c1-5-13-33-25(9-1)29(21-39-33)37(30-22-40-34-14-6-2-10-26(30)34)17-19-38(20-18-37,31-23-41-35-15-7-3-11-27(31)35)32-24-42-36-16-8-4-12-28(32)36/h1-16,21-24,39-42H,17-20H2
InChIKeyYYOGZQMZKCLFDN-UHFFFAOYSA-N
MW544.70 g/mol
LogP9.46
Rot. Bonds4

About 3-[1,4,4-tris(1H-indol-3-yl)cyclohexyl]-1H-indole

3-[1,4,4-tris(1H-indol-3-yl)cyclohexyl]-1H-indole (PubChem CID 139229715) has the molecular formula C38H32N4 and a molecular weight of 544.70 g/mol. Its IUPAC name is 3-[1,4,4-tris(1H-indol-3-yl)cyclohexyl]-1H-indole.

Molecular Properties

Compound Name3-[1,4,4-tris(1H-indol-3-yl)cyclohexyl]-1H-indole
PubChem CID139229715
Molecular FormulaC38H32N4
Molecular Weight544.70 g/mol
Exact Mass544.26
IUPAC Name3-[1,4,4-tris(1H-indol-3-yl)cyclohexyl]-1H-indole
SMILESc1ccc2c(C3(c4c[nH]c5ccccc45)CCC(c4c[nH]c5ccccc45)(c4c[nH]c5ccccc45)CC3)c[nH]c2c1
InChIInChI=1S/C38H32N4/c1-5-13-33-25(9-1)29(21-39-33)37(30-22-40-34-14-6-2-10-26(30)34)17-19-38(20-18-37,31-23-41-35-15-7-3-11-27(31)35)32-24-42-36-16-8-4-12-28(32)36/h1-16,21-24,39-42H,17-20H2
InChIKeyYYOGZQMZKCLFDN-UHFFFAOYSA-N
XLogP9.46
TPSA63.16 Ų
H-Bond Donors4
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.70
LogP ≤ 59.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 100

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Related Compounds

3,3'-Diindolylmethane
CID 3071
2-(1H-indol-3-yl)-2-phenylethan-1-amine
CID 609935
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
2-[2-[(6R,6aS,10aS)-7,7,9-trimethyl-11-[2-(methylamino)ethyl]-6,6a,8,10a-tetrahydroisoindolo[2,1-a]indol-6-yl]-1H-indol-3-yl]-N-methylethanamine
CID 57412092
3-Indolecarboxylaldehyde, azine
CID 135400613
4'-(1H-indol-3-yl)-1'-methyl-1',4'-dihydro-2,3'-biquinoline
CID 3392688
5-(3-(4-fluorobenzyl)pyrrolidin-3-yl)-1H-indole
CID 44230874
6-(3-benzylpyrrolidin-3-yl)-1H-indole
CID 44231009
1H-Indole-3-ethanamine, N,N-bis(phenylmethyl)-
CID 45584
3-(2,3-dihydro-1H-indol-2-yl)-1H-indole
CID 243118

Frequently Asked Questions

What is the IUPAC name of 3-[1,4,4-tris(1H-indol-3-yl)cyclohexyl]-1H-indole?
The IUPAC name of 3-[1,4,4-tris(1H-indol-3-yl)cyclohexyl]-1H-indole (CID 139229715) is 3-[1,4,4-tris(1H-indol-3-yl)cyclohexyl]-1H-indole.
What is the SMILES notation for 3-[1,4,4-tris(1H-indol-3-yl)cyclohexyl]-1H-indole?
The canonical SMILES for 3-[1,4,4-tris(1H-indol-3-yl)cyclohexyl]-1H-indole is c1ccc2c(C3(c4c[nH]c5ccccc45)CCC(c4c[nH]c5ccccc45)(c4c[nH]c5ccccc45)CC3)c[nH]c2c1.
What is the InChIKey of 3-[1,4,4-tris(1H-indol-3-yl)cyclohexyl]-1H-indole?
The InChIKey is YYOGZQMZKCLFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N4/c1-5-13-33-25(9-1)29(21-39-33)37(30-22-40-34-14-6-2-10-26(30)34)17-19-38(20-18-37,31-23-41-35-15-7-3-11-27(31)35)32-24-42-36-16-8-4-12-28(32)36/h1-16,21-24,39-42H,17-20H2.
What are the key properties of 3-[1,4,4-tris(1H-indol-3-yl)cyclohexyl]-1H-indole?
3-[1,4,4-tris(1H-indol-3-yl)cyclohexyl]-1H-indole has a molecular weight of 544.70 g/mol, XLogP of 9.46, 4 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,4,4-tris(1H-indol-3-yl)cyclohexyl]-1H-indole is sourced from PubChem (CID 139229715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).