N-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide

C17H17BrN2O — CID 103999224

IUPACN-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(c1)CNC2)c1ccc(Br)cc1
InChIInChI=1S/C17H17BrN2O/c1-11(12-4-6-16(18)7-5-12)20-17(21)13-2-3-14-9-19-10-15(14)8-13/h2-8,11,19H,9-10H2,1H3,(H,20,21)/t11-/m0/s1
InChIKeyKEDJEBPHNQUZAM-NSHDSACASA-N
MW345.24 g/mol
LogP3.54
Rot. Bonds3

About N-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide

N-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide (PubChem CID 103999224) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
PubChem CID103999224
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC NameN-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(c1)CNC2)c1ccc(Br)cc1
InChIInChI=1S/C17H17BrN2O/c1-11(12-4-6-16(18)7-5-12)20-17(21)13-2-3-14-9-19-10-15(14)8-13/h2-8,11,19H,9-10H2,1H3,(H,20,21)/t11-/m0/s1
InChIKeyKEDJEBPHNQUZAM-NSHDSACASA-N
XLogP3.54
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-pyridin-3-ylethyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103997950
4-bromo-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]benzamide
CID 133191869
3-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-4-chlorobenzamide
CID 81359194
N-[(1R)-1-(2-chlorophenyl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103999236
N-[1-(methylamino)-1-oxopropan-2-yl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998735
N-[(1S)-1-pyridin-2-ylethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103999250
N-[1-(4-bromophenyl)ethyl]-3-chloro-4-hydroxybenzamide
CID 47097730
N-[1-(4-bromophenyl)ethyl]-3-fluoro-4-methylbenzamide
CID 45351842
N-[1-(4-bromophenyl)ethyl]-3,4-dimethoxybenzamide
CID 43874047
N-[(1S)-1-(4-bromophenyl)ethyl]-4-chlorobenzamide
CID 7733481
3-bromo-N-[1-(4-bromophenyl)ethyl]-4-methoxybenzamide
CID 60661014
N-(1,3-dihydroxypropan-2-yl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103999059

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide (CID 103999224) is N-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide is C[C@H](NC(=O)c1ccc2c(c1)CNC2)c1ccc(Br)cc1.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide?
The InChIKey is KEDJEBPHNQUZAM-NSHDSACASA-N. The full InChI is InChI=1S/C17H17BrN2O/c1-11(12-4-6-16(18)7-5-12)20-17(21)13-2-3-14-9-19-10-15(14)8-13/h2-8,11,19H,9-10H2,1H3,(H,20,21)/t11-/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide?
N-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide has a molecular weight of 345.24 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide is sourced from PubChem (CID 103999224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).