3-[1,1-bis(1H-indol-3-yl)butyl]-1H-indole

C28H25N3 — CID 20847832

IUPAC3-[1,1-bis(1H-indol-3-yl)butyl]-1H-indole
SMILESCCCC(c1c[nH]c2ccccc12)(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C28H25N3/c1-2-15-28(22-16-29-25-12-6-3-9-19(22)25,23-17-30-26-13-7-4-10-20(23)26)24-18-31-27-14-8-5-11-21(24)27/h3-14,16-18,29-31H,2,15H2,1H3
InChIKeyCDVCZLZXKFCNAA-UHFFFAOYSA-N
MW403.53 g/mol
LogP7.26
Rot. Bonds5

About 3-[1,1-bis(1H-indol-3-yl)butyl]-1H-indole

3-[1,1-bis(1H-indol-3-yl)butyl]-1H-indole (PubChem CID 20847832) has the molecular formula C28H25N3 and a molecular weight of 403.53 g/mol. Its IUPAC name is 3-[1,1-bis(1H-indol-3-yl)butyl]-1H-indole.

Molecular Properties

Compound Name3-[1,1-bis(1H-indol-3-yl)butyl]-1H-indole
PubChem CID20847832
Molecular FormulaC28H25N3
Molecular Weight403.53 g/mol
Exact Mass403.20
IUPAC Name3-[1,1-bis(1H-indol-3-yl)butyl]-1H-indole
SMILESCCCC(c1c[nH]c2ccccc12)(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C28H25N3/c1-2-15-28(22-16-29-25-12-6-3-9-19(22)25,23-17-30-26-13-7-4-10-20(23)26)24-18-31-27-14-8-5-11-21(24)27/h3-14,16-18,29-31H,2,15H2,1H3
InChIKeyCDVCZLZXKFCNAA-UHFFFAOYSA-N
XLogP7.26
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 ≤ 57.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 100

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Related Compounds

2,2,2-tris(1H-indol-3-yl)ethanol
CID 146232723
3-(1,1-difluoropropyl)-1H-indole
CID 116841267
2-(1H-indol-3-yl)propan-2-amine
CID 18668060
5-methyl-3-[1,1,1-trifluoro-2-(1H-indol-3-yl)hexan-2-yl]-1H-indole
CID 176897889
5-bromo-3-[1,1,1-trifluoro-2-(1H-indol-3-yl)hexan-2-yl]-1H-indole
CID 176897891
6-chloro-3-[1,1,1-trifluoro-2-(1H-indol-3-yl)hexan-2-yl]-1H-indole
CID 176897884
2-fluoro-2-(1H-indol-3-yl)propan-1-amine
CID 83853895
2,2-difluoro-2-(1H-indol-3-yl)ethanol
CID 116841147
dimethyl 2-ethyl-2-(1H-indol-3-yl)propanedioate
CID 12548172
3-amino-3-(1H-indol-3-yl)nonanoic acid;dihydrochloride
CID 174428553
2-(1H-indol-3-yl)-2-phenylpropan-1-amine
CID 102100966
3-(2,2-dimethylhexyl)-1H-indole
CID 70819800

Frequently Asked Questions

What is the IUPAC name of 3-[1,1-bis(1H-indol-3-yl)butyl]-1H-indole?
The IUPAC name of 3-[1,1-bis(1H-indol-3-yl)butyl]-1H-indole (CID 20847832) is 3-[1,1-bis(1H-indol-3-yl)butyl]-1H-indole.
What is the SMILES notation for 3-[1,1-bis(1H-indol-3-yl)butyl]-1H-indole?
The canonical SMILES for 3-[1,1-bis(1H-indol-3-yl)butyl]-1H-indole is CCCC(c1c[nH]c2ccccc12)(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12.
What is the InChIKey of 3-[1,1-bis(1H-indol-3-yl)butyl]-1H-indole?
The InChIKey is CDVCZLZXKFCNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3/c1-2-15-28(22-16-29-25-12-6-3-9-19(22)25,23-17-30-26-13-7-4-10-20(23)26)24-18-31-27-14-8-5-11-21(24)27/h3-14,16-18,29-31H,2,15H2,1H3.
What are the key properties of 3-[1,1-bis(1H-indol-3-yl)butyl]-1H-indole?
3-[1,1-bis(1H-indol-3-yl)butyl]-1H-indole has a molecular weight of 403.53 g/mol, XLogP of 7.26, 5 rotatable bonds, 3 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)butyl]-1H-indole is sourced from PubChem (CID 20847832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).