N-[2-[(1S)-5-bromo-6-hydroxy-7-(2-hydroxyethyl)-2,3-dihydro-1H-inden-1-yl]ethyl]propanamide

C16H22BrNO3 — CID 11068249

IUPACN-[2-[(1S)-5-bromo-6-hydroxy-7-(2-hydroxyethyl)-2,3-dihydro-1H-inden-1-yl]ethyl]propanamide
SMILESCCC(=O)NCC[C@@H]1CCc2cc(Br)c(O)c(CCO)c21
InChIInChI=1S/C16H22BrNO3/c1-2-14(20)18-7-5-10-3-4-11-9-13(17)16(21)12(6-8-19)15(10)11/h9-10,19,21H,2-8H2,1H3,(H,18,20)/t10-/m0/s1
InChIKeyPRFYTGCXBKEOOT-JTQLQIEISA-N
MW356.26 g/mol
LogP2.64
Rot. Bonds6

About N-[2-[(1S)-5-bromo-6-hydroxy-7-(2-hydroxyethyl)-2,3-dihydro-1H-inden-1-yl]ethyl]propanamide

N-[2-[(1S)-5-bromo-6-hydroxy-7-(2-hydroxyethyl)-2,3-dihydro-1H-inden-1-yl]ethyl]propanamide (PubChem CID 11068249) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is N-[2-[(1S)-5-bromo-6-hydroxy-7-(2-hydroxyethyl)-2,3-dihydro-1H-inden-1-yl]ethyl]propanamide.

Molecular Properties

Compound NameN-[2-[(1S)-5-bromo-6-hydroxy-7-(2-hydroxyethyl)-2,3-dihydro-1H-inden-1-yl]ethyl]propanamide
PubChem CID11068249
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC NameN-[2-[(1S)-5-bromo-6-hydroxy-7-(2-hydroxyethyl)-2,3-dihydro-1H-inden-1-yl]ethyl]propanamide
SMILESCCC(=O)NCC[C@@H]1CCc2cc(Br)c(O)c(CCO)c21
InChIInChI=1S/C16H22BrNO3/c1-2-14(20)18-7-5-10-3-4-11-9-13(17)16(21)12(6-8-19)15(10)11/h9-10,19,21H,2-8H2,1H3,(H,18,20)/t10-/m0/s1
InChIKeyPRFYTGCXBKEOOT-JTQLQIEISA-N
XLogP2.64
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S)-5-bromo-6-hydroxy-7-(2-hydroxyethyl)-2,3-dihydro-1H-inden-1-yl]ethyl]propanamide?
The IUPAC name of N-[2-[(1S)-5-bromo-6-hydroxy-7-(2-hydroxyethyl)-2,3-dihydro-1H-inden-1-yl]ethyl]propanamide (CID 11068249) is N-[2-[(1S)-5-bromo-6-hydroxy-7-(2-hydroxyethyl)-2,3-dihydro-1H-inden-1-yl]ethyl]propanamide.
What is the SMILES notation for N-[2-[(1S)-5-bromo-6-hydroxy-7-(2-hydroxyethyl)-2,3-dihydro-1H-inden-1-yl]ethyl]propanamide?
The canonical SMILES for N-[2-[(1S)-5-bromo-6-hydroxy-7-(2-hydroxyethyl)-2,3-dihydro-1H-inden-1-yl]ethyl]propanamide is CCC(=O)NCC[C@@H]1CCc2cc(Br)c(O)c(CCO)c21.
What is the InChIKey of N-[2-[(1S)-5-bromo-6-hydroxy-7-(2-hydroxyethyl)-2,3-dihydro-1H-inden-1-yl]ethyl]propanamide?
The InChIKey is PRFYTGCXBKEOOT-JTQLQIEISA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-2-14(20)18-7-5-10-3-4-11-9-13(17)16(21)12(6-8-19)15(10)11/h9-10,19,21H,2-8H2,1H3,(H,18,20)/t10-/m0/s1.
What are the key properties of N-[2-[(1S)-5-bromo-6-hydroxy-7-(2-hydroxyethyl)-2,3-dihydro-1H-inden-1-yl]ethyl]propanamide?
N-[2-[(1S)-5-bromo-6-hydroxy-7-(2-hydroxyethyl)-2,3-dihydro-1H-inden-1-yl]ethyl]propanamide has a molecular weight of 356.26 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S)-5-bromo-6-hydroxy-7-(2-hydroxyethyl)-2,3-dihydro-1H-inden-1-yl]ethyl]propanamide is sourced from PubChem (CID 11068249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).