3-(5-bromo-1H-indol-2-yl)butane-1,2-diamine

C12H16BrN3 — CID 155191527

IUPAC3-(5-bromo-1H-indol-2-yl)butane-1,2-diamine
SMILESCC(c1cc2cc(Br)ccc2[nH]1)C(N)CN
InChIInChI=1S/C12H16BrN3/c1-7(10(15)6-14)12-5-8-4-9(13)2-3-11(8)16-12/h2-5,7,10,16H,6,14-15H2,1H3
InChIKeyQWZYIHQGTFBGQC-UHFFFAOYSA-N
MW282.19 g/mol
LogP2.32
Rot. Bonds3

About 3-(5-bromo-1H-indol-2-yl)butane-1,2-diamine

3-(5-bromo-1H-indol-2-yl)butane-1,2-diamine (PubChem CID 155191527) has the molecular formula C12H16BrN3 and a molecular weight of 282.19 g/mol. Its IUPAC name is 3-(5-bromo-1H-indol-2-yl)butane-1,2-diamine.

Molecular Properties

Compound Name3-(5-bromo-1H-indol-2-yl)butane-1,2-diamine
PubChem CID155191527
Molecular FormulaC12H16BrN3
Molecular Weight282.19 g/mol
Exact Mass281.05
IUPAC Name3-(5-bromo-1H-indol-2-yl)butane-1,2-diamine
SMILESCC(c1cc2cc(Br)ccc2[nH]1)C(N)CN
InChIInChI=1S/C12H16BrN3/c1-7(10(15)6-14)12-5-8-4-9(13)2-3-11(8)16-12/h2-5,7,10,16H,6,14-15H2,1H3
InChIKeyQWZYIHQGTFBGQC-UHFFFAOYSA-N
XLogP2.32
TPSA67.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.19
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1H-indol-2-yl)butane-1,2-diamine?
The IUPAC name of 3-(5-bromo-1H-indol-2-yl)butane-1,2-diamine (CID 155191527) is 3-(5-bromo-1H-indol-2-yl)butane-1,2-diamine.
What is the SMILES notation for 3-(5-bromo-1H-indol-2-yl)butane-1,2-diamine?
The canonical SMILES for 3-(5-bromo-1H-indol-2-yl)butane-1,2-diamine is CC(c1cc2cc(Br)ccc2[nH]1)C(N)CN.
What is the InChIKey of 3-(5-bromo-1H-indol-2-yl)butane-1,2-diamine?
The InChIKey is QWZYIHQGTFBGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3/c1-7(10(15)6-14)12-5-8-4-9(13)2-3-11(8)16-12/h2-5,7,10,16H,6,14-15H2,1H3.
What are the key properties of 3-(5-bromo-1H-indol-2-yl)butane-1,2-diamine?
3-(5-bromo-1H-indol-2-yl)butane-1,2-diamine has a molecular weight of 282.19 g/mol, XLogP of 2.32, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1H-indol-2-yl)butane-1,2-diamine is sourced from PubChem (CID 155191527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).