[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(4-bromo-1-methylpyrrol-2-yl)methanone

C16H18BrN3O — CID 63235135

IUPAC[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(4-bromo-1-methylpyrrol-2-yl)methanone
SMILESCn1cc(Br)cc1C(=O)N1CC(CCN)c2ccccc21
InChIInChI=1S/C16H18BrN3O/c1-19-10-12(17)8-15(19)16(21)20-9-11(6-7-18)13-4-2-3-5-14(13)20/h2-5,8,10-11H,6-7,9,18H2,1H3
InChIKeyHIFCDIKJOUGTCO-UHFFFAOYSA-N
MW348.24 g/mol
LogP2.88
Rot. Bonds3

About [3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(4-bromo-1-methylpyrrol-2-yl)methanone

[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(4-bromo-1-methylpyrrol-2-yl)methanone (PubChem CID 63235135) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is [3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(4-bromo-1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(4-bromo-1-methylpyrrol-2-yl)methanone
PubChem CID63235135
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(4-bromo-1-methylpyrrol-2-yl)methanone
SMILESCn1cc(Br)cc1C(=O)N1CC(CCN)c2ccccc21
InChIInChI=1S/C16H18BrN3O/c1-19-10-12(17)8-15(19)16(21)20-9-11(6-7-18)13-4-2-3-5-14(13)20/h2-5,8,10-11H,6-7,9,18H2,1H3
InChIKeyHIFCDIKJOUGTCO-UHFFFAOYSA-N
XLogP2.88
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(4-bromo-1-methylpyrrol-2-yl)methanone?
The IUPAC name of [3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(4-bromo-1-methylpyrrol-2-yl)methanone (CID 63235135) is [3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(4-bromo-1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for [3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(4-bromo-1-methylpyrrol-2-yl)methanone?
The canonical SMILES for [3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(4-bromo-1-methylpyrrol-2-yl)methanone is Cn1cc(Br)cc1C(=O)N1CC(CCN)c2ccccc21.
What is the InChIKey of [3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(4-bromo-1-methylpyrrol-2-yl)methanone?
The InChIKey is HIFCDIKJOUGTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-19-10-12(17)8-15(19)16(21)20-9-11(6-7-18)13-4-2-3-5-14(13)20/h2-5,8,10-11H,6-7,9,18H2,1H3.
What are the key properties of [3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(4-bromo-1-methylpyrrol-2-yl)methanone?
[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(4-bromo-1-methylpyrrol-2-yl)methanone has a molecular weight of 348.24 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-(4-bromo-1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 63235135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).