4-(4-bromoindol-1-yl)butane-1,2-diol

C12H14BrNO2 — CID 66817171

IUPAC4-(4-bromoindol-1-yl)butane-1,2-diol
SMILESOCC(O)CCn1ccc2c(Br)cccc21
InChIInChI=1S/C12H14BrNO2/c13-11-2-1-3-12-10(11)5-7-14(12)6-4-9(16)8-15/h1-3,5,7,9,15-16H,4,6,8H2
InChIKeySRWVRJMWDJLXCP-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.15
Rot. Bonds4

About 4-(4-bromoindol-1-yl)butane-1,2-diol

4-(4-bromoindol-1-yl)butane-1,2-diol (PubChem CID 66817171) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 4-(4-bromoindol-1-yl)butane-1,2-diol.

Molecular Properties

Compound Name4-(4-bromoindol-1-yl)butane-1,2-diol
PubChem CID66817171
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name4-(4-bromoindol-1-yl)butane-1,2-diol
SMILESOCC(O)CCn1ccc2c(Br)cccc21
InChIInChI=1S/C12H14BrNO2/c13-11-2-1-3-12-10(11)5-7-14(12)6-4-9(16)8-15/h1-3,5,7,9,15-16H,4,6,8H2
InChIKeySRWVRJMWDJLXCP-UHFFFAOYSA-N
XLogP2.15
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromoindol-1-yl)butane-1,2-diol?
The IUPAC name of 4-(4-bromoindol-1-yl)butane-1,2-diol (CID 66817171) is 4-(4-bromoindol-1-yl)butane-1,2-diol.
What is the SMILES notation for 4-(4-bromoindol-1-yl)butane-1,2-diol?
The canonical SMILES for 4-(4-bromoindol-1-yl)butane-1,2-diol is OCC(O)CCn1ccc2c(Br)cccc21.
What is the InChIKey of 4-(4-bromoindol-1-yl)butane-1,2-diol?
The InChIKey is SRWVRJMWDJLXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c13-11-2-1-3-12-10(11)5-7-14(12)6-4-9(16)8-15/h1-3,5,7,9,15-16H,4,6,8H2.
What are the key properties of 4-(4-bromoindol-1-yl)butane-1,2-diol?
4-(4-bromoindol-1-yl)butane-1,2-diol has a molecular weight of 284.15 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromoindol-1-yl)butane-1,2-diol is sourced from PubChem (CID 66817171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).