3-(5-bromoindol-1-yl)-N-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]propanamide

C17H18BrN5O2 — CID 71701461

IUPAC3-(5-bromoindol-1-yl)-N-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]propanamide
SMILESO=C(CCn1ccc2cc(Br)ccc21)Nc1n[nH]c(C2CCCO2)n1
InChIInChI=1S/C17H18BrN5O2/c18-12-3-4-13-11(10-12)5-7-23(13)8-6-15(24)19-17-20-16(21-22-17)14-2-1-9-25-14/h3-5,7,10,14H,1-2,6,8-9H2,(H2,19,20,21,22,24)
InChIKeyZGUNDJHBGKVGHO-UHFFFAOYSA-N
MW404.27 g/mol
LogP3.40
Rot. Bonds5

About 3-(5-bromoindol-1-yl)-N-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]propanamide

3-(5-bromoindol-1-yl)-N-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]propanamide (PubChem CID 71701461) has the molecular formula C17H18BrN5O2 and a molecular weight of 404.27 g/mol. Its IUPAC name is 3-(5-bromoindol-1-yl)-N-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-(5-bromoindol-1-yl)-N-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]propanamide
PubChem CID71701461
Molecular FormulaC17H18BrN5O2
Molecular Weight404.27 g/mol
Exact Mass403.06
IUPAC Name3-(5-bromoindol-1-yl)-N-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]propanamide
SMILESO=C(CCn1ccc2cc(Br)ccc21)Nc1n[nH]c(C2CCCO2)n1
InChIInChI=1S/C17H18BrN5O2/c18-12-3-4-13-11(10-12)5-7-23(13)8-6-15(24)19-17-20-16(21-22-17)14-2-1-9-25-14/h3-5,7,10,14H,1-2,6,8-9H2,(H2,19,20,21,22,24)
InChIKeyZGUNDJHBGKVGHO-UHFFFAOYSA-N
XLogP3.40
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.27
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromoindol-1-yl)-N-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-(5-bromoindol-1-yl)-N-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]propanamide (CID 71701461) is 3-(5-bromoindol-1-yl)-N-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-(5-bromoindol-1-yl)-N-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-(5-bromoindol-1-yl)-N-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]propanamide is O=C(CCn1ccc2cc(Br)ccc21)Nc1n[nH]c(C2CCCO2)n1.
What is the InChIKey of 3-(5-bromoindol-1-yl)-N-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]propanamide?
The InChIKey is ZGUNDJHBGKVGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5O2/c18-12-3-4-13-11(10-12)5-7-23(13)8-6-15(24)19-17-20-16(21-22-17)14-2-1-9-25-14/h3-5,7,10,14H,1-2,6,8-9H2,(H2,19,20,21,22,24).
What are the key properties of 3-(5-bromoindol-1-yl)-N-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]propanamide?
3-(5-bromoindol-1-yl)-N-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]propanamide has a molecular weight of 404.27 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromoindol-1-yl)-N-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 71701461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).