4-bromo-N-[(1R,2R)-6-[1-[2-(4-fluorophenyl)ethyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide

C27H27BrFN3O2 — CID 122191006

IUPAC4-bromo-N-[(1R,2R)-6-[1-[2-(4-fluorophenyl)ethyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide
SMILESC/C(=N\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(Br)cc1)[C@H](O)C2)N(C)CCc1ccc(F)cc1
InChIInChI=1S/C27H27BrFN3O2/c1-17(32(2)14-13-18-3-10-22(29)11-4-18)30-23-12-7-20-15-25(33)26(24(20)16-23)31-27(34)19-5-8-21(28)9-6-19/h3-12,16,25-26,33H,13-15H2,1-2H3,(H,31,34)/b30-17+/t25-,26-/m1/s1
InChIKeyAMCZEBWTXNDLAJ-MKFQNBQCSA-N
MW524.43 g/mol
LogP5.20
Rot. Bonds6

About 4-bromo-N-[(1R,2R)-6-[1-[2-(4-fluorophenyl)ethyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide

4-bromo-N-[(1R,2R)-6-[1-[2-(4-fluorophenyl)ethyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide (PubChem CID 122191006) has the molecular formula C27H27BrFN3O2 and a molecular weight of 524.43 g/mol. Its IUPAC name is 4-bromo-N-[(1R,2R)-6-[1-[2-(4-fluorophenyl)ethyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(1R,2R)-6-[1-[2-(4-fluorophenyl)ethyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide
PubChem CID122191006
Molecular FormulaC27H27BrFN3O2
Molecular Weight524.43 g/mol
Exact Mass523.13
IUPAC Name4-bromo-N-[(1R,2R)-6-[1-[2-(4-fluorophenyl)ethyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide
SMILESC/C(=N\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(Br)cc1)[C@H](O)C2)N(C)CCc1ccc(F)cc1
InChIInChI=1S/C27H27BrFN3O2/c1-17(32(2)14-13-18-3-10-22(29)11-4-18)30-23-12-7-20-15-25(33)26(24(20)16-23)31-27(34)19-5-8-21(28)9-6-19/h3-12,16,25-26,33H,13-15H2,1-2H3,(H,31,34)/b30-17+/t25-,26-/m1/s1
InChIKeyAMCZEBWTXNDLAJ-MKFQNBQCSA-N
XLogP5.20
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.43
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(1R,2R)-6-[1-[(4-fluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methoxybenzamide
CID 122189494
4-(2,6-dichlorophenyl)-N-[(1R,2R)-6-[1-[(4-fluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide
CID 59654582
N-[(1R,2R)-6-[1-[(3,4-difluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide
CID 59654588
N-(7-bromo-2-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)-4-fluorobenzamide
CID 77258966
4-bromo-3-fluoro-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide
CID 103860602
N-[(1R,2R)-6-[(3-fluoroanilino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide
CID 90780576
4-bromo-N-[2-(4-fluorophenyl)ethyl]-N-methylthiophene-2-carboxamide
CID 86601000
5-bromo-N-[2-(4-fluorophenyl)ethyl]-N-methylthiophene-3-carboxamide
CID 86832629
3-amino-N-(6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-4-fluorobenzamide
CID 123458477
4-fluoro-N-[2-[methyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]benzamide
CID 112993682
3-[2-(4-fluorophenyl)ethyl-methylamino]-3-oxopropanoic acid
CID 115163578
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methylbenzamide
CID 103625677

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1R,2R)-6-[1-[2-(4-fluorophenyl)ethyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide?
The IUPAC name of 4-bromo-N-[(1R,2R)-6-[1-[2-(4-fluorophenyl)ethyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide (CID 122191006) is 4-bromo-N-[(1R,2R)-6-[1-[2-(4-fluorophenyl)ethyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[(1R,2R)-6-[1-[2-(4-fluorophenyl)ethyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide?
The canonical SMILES for 4-bromo-N-[(1R,2R)-6-[1-[2-(4-fluorophenyl)ethyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide is C/C(=N\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(Br)cc1)[C@H](O)C2)N(C)CCc1ccc(F)cc1.
What is the InChIKey of 4-bromo-N-[(1R,2R)-6-[1-[2-(4-fluorophenyl)ethyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide?
The InChIKey is AMCZEBWTXNDLAJ-MKFQNBQCSA-N. The full InChI is InChI=1S/C27H27BrFN3O2/c1-17(32(2)14-13-18-3-10-22(29)11-4-18)30-23-12-7-20-15-25(33)26(24(20)16-23)31-27(34)19-5-8-21(28)9-6-19/h3-12,16,25-26,33H,13-15H2,1-2H3,(H,31,34)/b30-17+/t25-,26-/m1/s1.
What are the key properties of 4-bromo-N-[(1R,2R)-6-[1-[2-(4-fluorophenyl)ethyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide?
4-bromo-N-[(1R,2R)-6-[1-[2-(4-fluorophenyl)ethyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide has a molecular weight of 524.43 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1R,2R)-6-[1-[2-(4-fluorophenyl)ethyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide is sourced from PubChem (CID 122191006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).