1-[3-(azepan-1-yl)propyl]-3-bromoindazole

C16H22BrN3 — CID 54493358

IUPAC1-[3-(azepan-1-yl)propyl]-3-bromoindazole
SMILESBrc1nn(CCCN2CCCCCC2)c2ccccc12
InChIInChI=1S/C16H22BrN3/c17-16-14-8-3-4-9-15(14)20(18-16)13-7-12-19-10-5-1-2-6-11-19/h3-4,8-9H,1-2,5-7,10-13H2
InChIKeyXXIRXGJDDGPKRQ-UHFFFAOYSA-N
MW336.28 g/mol
LogP4.06
Rot. Bonds4

About 1-[3-(azepan-1-yl)propyl]-3-bromoindazole

1-[3-(azepan-1-yl)propyl]-3-bromoindazole (PubChem CID 54493358) has the molecular formula C16H22BrN3 and a molecular weight of 336.28 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)propyl]-3-bromoindazole.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)propyl]-3-bromoindazole
PubChem CID54493358
Molecular FormulaC16H22BrN3
Molecular Weight336.28 g/mol
Exact Mass335.10
IUPAC Name1-[3-(azepan-1-yl)propyl]-3-bromoindazole
SMILESBrc1nn(CCCN2CCCCCC2)c2ccccc12
InChIInChI=1S/C16H22BrN3/c17-16-14-8-3-4-9-15(14)20(18-16)13-7-12-19-10-5-1-2-6-11-19/h3-4,8-9H,1-2,5-7,10-13H2
InChIKeyXXIRXGJDDGPKRQ-UHFFFAOYSA-N
XLogP4.06
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-bromoindazole?
The IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-bromoindazole (CID 54493358) is 1-[3-(azepan-1-yl)propyl]-3-bromoindazole.
What is the SMILES notation for 1-[3-(azepan-1-yl)propyl]-3-bromoindazole?
The canonical SMILES for 1-[3-(azepan-1-yl)propyl]-3-bromoindazole is Brc1nn(CCCN2CCCCCC2)c2ccccc12.
What is the InChIKey of 1-[3-(azepan-1-yl)propyl]-3-bromoindazole?
The InChIKey is XXIRXGJDDGPKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3/c17-16-14-8-3-4-9-15(14)20(18-16)13-7-12-19-10-5-1-2-6-11-19/h3-4,8-9H,1-2,5-7,10-13H2.
What are the key properties of 1-[3-(azepan-1-yl)propyl]-3-bromoindazole?
1-[3-(azepan-1-yl)propyl]-3-bromoindazole has a molecular weight of 336.28 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-yl)propyl]-3-bromoindazole is sourced from PubChem (CID 54493358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).