3-[4,4-bis(1H-indol-3-yl)butan-2-yl]-1H-indole

C28H25N3 — CID 11774054

IUPAC3-[4,4-bis(1H-indol-3-yl)butan-2-yl]-1H-indole
SMILESCC(CC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C28H25N3/c1-18(23-15-29-26-11-5-2-8-19(23)26)14-22(24-16-30-27-12-6-3-9-20(24)27)25-17-31-28-13-7-4-10-21(25)28/h2-13,15-18,22,29-31H,14H2,1H3
InChIKeyVZRNUXXRMJEXEA-UHFFFAOYSA-N
MW403.53 g/mol
LogP7.46
Rot. Bonds5

About 3-[4,4-bis(1H-indol-3-yl)butan-2-yl]-1H-indole

3-[4,4-bis(1H-indol-3-yl)butan-2-yl]-1H-indole (PubChem CID 11774054) has the molecular formula C28H25N3 and a molecular weight of 403.53 g/mol. Its IUPAC name is 3-[4,4-bis(1H-indol-3-yl)butan-2-yl]-1H-indole.

Molecular Properties

Compound Name3-[4,4-bis(1H-indol-3-yl)butan-2-yl]-1H-indole
PubChem CID11774054
Molecular FormulaC28H25N3
Molecular Weight403.53 g/mol
Exact Mass403.20
IUPAC Name3-[4,4-bis(1H-indol-3-yl)butan-2-yl]-1H-indole
SMILESCC(CC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C28H25N3/c1-18(23-15-29-26-11-5-2-8-19(23)26)14-22(24-16-30-27-12-6-3-9-20(24)27)25-17-31-28-13-7-4-10-21(25)28/h2-13,15-18,22,29-31H,14H2,1H3
InChIKeyVZRNUXXRMJEXEA-UHFFFAOYSA-N
XLogP7.46
TPSA47.37 Ų
H-Bond Donors3
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.53
LogP ≤ 57.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-[4,4-bis(1H-indol-3-yl)butan-2-yl]-1H-indole?
The IUPAC name of 3-[4,4-bis(1H-indol-3-yl)butan-2-yl]-1H-indole (CID 11774054) is 3-[4,4-bis(1H-indol-3-yl)butan-2-yl]-1H-indole.
What is the SMILES notation for 3-[4,4-bis(1H-indol-3-yl)butan-2-yl]-1H-indole?
The canonical SMILES for 3-[4,4-bis(1H-indol-3-yl)butan-2-yl]-1H-indole is CC(CC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12)c1c[nH]c2ccccc12.
What is the InChIKey of 3-[4,4-bis(1H-indol-3-yl)butan-2-yl]-1H-indole?
The InChIKey is VZRNUXXRMJEXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3/c1-18(23-15-29-26-11-5-2-8-19(23)26)14-22(24-16-30-27-12-6-3-9-20(24)27)25-17-31-28-13-7-4-10-21(25)28/h2-13,15-18,22,29-31H,14H2,1H3.
What are the key properties of 3-[4,4-bis(1H-indol-3-yl)butan-2-yl]-1H-indole?
3-[4,4-bis(1H-indol-3-yl)butan-2-yl]-1H-indole has a molecular weight of 403.53 g/mol, XLogP of 7.46, 5 rotatable bonds, 3 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,4-bis(1H-indol-3-yl)butan-2-yl]-1H-indole is sourced from PubChem (CID 11774054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).