4-[2-[[2-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-bromobenzoyl]amino]ethyl]benzoic acid

C24H27BrN2O3 — CID 13078643

IUPAC4-[2-[[2-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-bromobenzoyl]amino]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCNC(=O)c2cc(Br)ccc2N2CC3CCCCC3C2)cc1
InChIInChI=1S/C24H27BrN2O3/c25-20-9-10-22(27-14-18-3-1-2-4-19(18)15-27)21(13-20)23(28)26-12-11-16-5-7-17(8-6-16)24(29)30/h5-10,13,18-19H,1-4,11-12,14-15H2,(H,26,28)(H,29,30)
InChIKeyITDYLAKLEQQZFG-UHFFFAOYSA-N
MW471.40 g/mol
LogP4.75
Rot. Bonds6

About 4-[2-[[2-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-bromobenzoyl]amino]ethyl]benzoic acid

4-[2-[[2-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-bromobenzoyl]amino]ethyl]benzoic acid (PubChem CID 13078643) has the molecular formula C24H27BrN2O3 and a molecular weight of 471.40 g/mol. Its IUPAC name is 4-[2-[[2-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-bromobenzoyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[2-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-bromobenzoyl]amino]ethyl]benzoic acid
PubChem CID13078643
Molecular FormulaC24H27BrN2O3
Molecular Weight471.40 g/mol
Exact Mass470.12
IUPAC Name4-[2-[[2-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-bromobenzoyl]amino]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCNC(=O)c2cc(Br)ccc2N2CC3CCCCC3C2)cc1
InChIInChI=1S/C24H27BrN2O3/c25-20-9-10-22(27-14-18-3-1-2-4-19(18)15-27)21(13-20)23(28)26-12-11-16-5-7-17(8-6-16)24(29)30/h5-10,13,18-19H,1-4,11-12,14-15H2,(H,26,28)(H,29,30)
InChIKeyITDYLAKLEQQZFG-UHFFFAOYSA-N
XLogP4.75
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.40
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[2-[[2-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-bromobenzoyl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

4-[2-[[5-chloro-2-(3,5-dimethylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid
CID 12919525
ethyl 4-[2-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chlorobenzoyl]amino]ethyl]benzoate
CID 12784569
4-[2-[[5-chloro-2-(4-methoxypiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid
CID 70535625
4-[2-[(2-piperidin-1-yl-5-propoxybenzoyl)amino]ethyl]benzoic acid
CID 12919509
4-[2-[[2-(2-azabicyclo[3.3.1]nonan-2-yl)-5-chlorobenzoyl]amino]ethyl]benzoic acid
CID 13078637
4-[2-[(2,5-dibromothiophene-3-carbonyl)amino]ethyl]benzoic acid
CID 103790121
4-[2-[[5-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)benzoyl]amino]ethyl]benzoic acid
CID 70535745
4-[4-[2-[(5-bromo-2-butoxybenzoyl)amino]ethyl]phenyl]benzoic acid
CID 25271162
methyl 4-[2-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]benzoyl]amino]ethyl]benzoate
CID 10670234
2-(4-benzamidopiperidin-1-yl)-N-(2-phenylethyl)benzamide
CID 46037520
4-[1-[(5-bromo-2-piperidin-1-ylbenzoyl)amino]ethyl]benzoic acid
CID 70588447
4-[2-[(2-chlorobenzoyl)amino]ethyl]benzoic acid
CID 43233735

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-bromobenzoyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[[2-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-bromobenzoyl]amino]ethyl]benzoic acid (CID 13078643) is 4-[2-[[2-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-bromobenzoyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[2-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-bromobenzoyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[[2-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-bromobenzoyl]amino]ethyl]benzoic acid is O=C(O)c1ccc(CCNC(=O)c2cc(Br)ccc2N2CC3CCCCC3C2)cc1.
What is the InChIKey of 4-[2-[[2-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-bromobenzoyl]amino]ethyl]benzoic acid?
The InChIKey is ITDYLAKLEQQZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN2O3/c25-20-9-10-22(27-14-18-3-1-2-4-19(18)15-27)21(13-20)23(28)26-12-11-16-5-7-17(8-6-16)24(29)30/h5-10,13,18-19H,1-4,11-12,14-15H2,(H,26,28)(H,29,30).
What are the key properties of 4-[2-[[2-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-bromobenzoyl]amino]ethyl]benzoic acid?
4-[2-[[2-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-bromobenzoyl]amino]ethyl]benzoic acid has a molecular weight of 471.40 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-bromobenzoyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 13078643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).