3-[1,1-bis(1H-indol-3-yl)ethyl]-1H-indole;3-[bis(1H-indol-3-yl)methyl]-1H-indole

C51H40N6 — CID 121434215

IUPAC3-[1,1-bis(1H-indol-3-yl)ethyl]-1H-indole;3-[bis(1H-indol-3-yl)methyl]-1H-indole
SMILESCC(c1c[nH]c2ccccc12)(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12.c1ccc2c(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c[nH]c2c1
InChIInChI=1S/C26H21N3.C25H19N3/c1-26(20-14-27-23-11-5-2-8-17(20)23,21-15-28-24-12-6-3-9-18(21)24)22-16-29-25-13-7-4-10-19(22)25;1-4-10-22-16(7-1)19(13-26-22)25(20-14-27-23-11-5-2-8-17(20)23)21-15-28-24-12-6-3-9-18(21)24/h2-16,27-29H,1H3;1-15,25-28H
InChIKeyITVRKAARAABBCD-UHFFFAOYSA-N
MW736.92 g/mol
LogP12.80
Rot. Bonds6

About 3-[1,1-bis(1H-indol-3-yl)ethyl]-1H-indole;3-[bis(1H-indol-3-yl)methyl]-1H-indole

3-[1,1-bis(1H-indol-3-yl)ethyl]-1H-indole;3-[bis(1H-indol-3-yl)methyl]-1H-indole (PubChem CID 121434215) has the molecular formula C51H40N6 and a molecular weight of 736.92 g/mol. Its IUPAC name is 3-[1,1-bis(1H-indol-3-yl)ethyl]-1H-indole;3-[bis(1H-indol-3-yl)methyl]-1H-indole.

Molecular Properties

Compound Name3-[1,1-bis(1H-indol-3-yl)ethyl]-1H-indole;3-[bis(1H-indol-3-yl)methyl]-1H-indole
PubChem CID121434215
Molecular FormulaC51H40N6
Molecular Weight736.92 g/mol
Exact Mass736.33
IUPAC Name3-[1,1-bis(1H-indol-3-yl)ethyl]-1H-indole;3-[bis(1H-indol-3-yl)methyl]-1H-indole
SMILESCC(c1c[nH]c2ccccc12)(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12.c1ccc2c(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c[nH]c2c1
InChIInChI=1S/C26H21N3.C25H19N3/c1-26(20-14-27-23-11-5-2-8-17(20)23,21-15-28-24-12-6-3-9-18(21)24)22-16-29-25-13-7-4-10-19(22)25;1-4-10-22-16(7-1)19(13-26-22)25(20-14-27-23-11-5-2-8-17(20)23)21-15-28-24-12-6-3-9-18(21)24/h2-16,27-29H,1H3;1-15,25-28H
InChIKeyITVRKAARAABBCD-UHFFFAOYSA-N
XLogP12.80
TPSA94.74 Ų
H-Bond Donors6
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.92
LogP ≤ 512.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-[1,1-bis(1H-indol-3-yl)ethyl]-1H-indole;3-[bis(1H-indol-3-yl)methyl]-1H-indole?
The IUPAC name of 3-[1,1-bis(1H-indol-3-yl)ethyl]-1H-indole;3-[bis(1H-indol-3-yl)methyl]-1H-indole (CID 121434215) is 3-[1,1-bis(1H-indol-3-yl)ethyl]-1H-indole;3-[bis(1H-indol-3-yl)methyl]-1H-indole.
What is the SMILES notation for 3-[1,1-bis(1H-indol-3-yl)ethyl]-1H-indole;3-[bis(1H-indol-3-yl)methyl]-1H-indole?
The canonical SMILES for 3-[1,1-bis(1H-indol-3-yl)ethyl]-1H-indole;3-[bis(1H-indol-3-yl)methyl]-1H-indole is CC(c1c[nH]c2ccccc12)(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12.c1ccc2c(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c[nH]c2c1.
What is the InChIKey of 3-[1,1-bis(1H-indol-3-yl)ethyl]-1H-indole;3-[bis(1H-indol-3-yl)methyl]-1H-indole?
The InChIKey is ITVRKAARAABBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3.C25H19N3/c1-26(20-14-27-23-11-5-2-8-17(20)23,21-15-28-24-12-6-3-9-18(21)24)22-16-29-25-13-7-4-10-19(22)25;1-4-10-22-16(7-1)19(13-26-22)25(20-14-27-23-11-5-2-8-17(20)23)21-15-28-24-12-6-3-9-18(21)24/h2-16,27-29H,1H3;1-15,25-28H.
What are the key properties of 3-[1,1-bis(1H-indol-3-yl)ethyl]-1H-indole;3-[bis(1H-indol-3-yl)methyl]-1H-indole?
3-[1,1-bis(1H-indol-3-yl)ethyl]-1H-indole;3-[bis(1H-indol-3-yl)methyl]-1H-indole has a molecular weight of 736.92 g/mol, XLogP of 12.80, 6 rotatable bonds, 6 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1-bis(1H-indol-3-yl)ethyl]-1H-indole;3-[bis(1H-indol-3-yl)methyl]-1H-indole is sourced from PubChem (CID 121434215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).