2-[6-[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C19H18BrNO3 — CID 77385602

IUPAC2-[6-[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESO=C(O)CC1COc2cc(NC3CCc4c(Br)cccc43)ccc21
InChIInChI=1S/C19H18BrNO3/c20-16-3-1-2-15-14(16)6-7-17(15)21-12-4-5-13-11(8-19(22)23)10-24-18(13)9-12/h1-5,9,11,17,21H,6-8,10H2,(H,22,23)
InChIKeyJZPMKCOFECGSBP-UHFFFAOYSA-N
MW388.26 g/mol
LogP4.50
Rot. Bonds4

About 2-[6-[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 77385602) has the molecular formula C19H18BrNO3 and a molecular weight of 388.26 g/mol. Its IUPAC name is 2-[6-[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID77385602
Molecular FormulaC19H18BrNO3
Molecular Weight388.26 g/mol
Exact Mass387.05
IUPAC Name2-[6-[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESO=C(O)CC1COc2cc(NC3CCc4c(Br)cccc43)ccc21
InChIInChI=1S/C19H18BrNO3/c20-16-3-1-2-15-14(16)6-7-17(15)21-12-4-5-13-11(8-19(22)23)10-24-18(13)9-12/h1-5,9,11,17,21H,6-8,10H2,(H,22,23)
InChIKeyJZPMKCOFECGSBP-UHFFFAOYSA-N
XLogP4.50
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.26
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[6-[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid with MolForge

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Related Compounds

2-[6-[[4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 77385559
methyl 2-[6-[[(1R)-4-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 67812846
3-[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]-N-methylbenzamide
CID 103846407
4-[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]-2-chlorobenzamide
CID 103846432
2-[6-[[(1R)-4-(2-propan-2-ylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid
CID 126702589
4-bromo-N-[4-[(dimethylamino)methyl]phenyl]-2,3-dihydro-1H-inden-1-amine
CID 103931051
2-[(3R)-6-methyl-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 98789085
2-(6-chloro-2,3-dihydro-1-benzofuran-3-yl)acetic acid
CID 83754448
2-[6-[[7-(2,5-dimethylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 77184953
2-[(3S)-6-[(7-bromo-2,3-dihydro-1-benzofuran-3-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
CID 67128913
2-[(3S)-6-[[(1R)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 57343794
2-[6-[[(1R)-4-[4-(2-cyano-2-methylpropoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid
CID 126701356

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 77385602) is 2-[6-[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is O=C(O)CC1COc2cc(NC3CCc4c(Br)cccc43)ccc21.
What is the InChIKey of 2-[6-[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is JZPMKCOFECGSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO3/c20-16-3-1-2-15-14(16)6-7-17(15)21-12-4-5-13-11(8-19(22)23)10-24-18(13)9-12/h1-5,9,11,17,21H,6-8,10H2,(H,22,23).
What are the key properties of 2-[6-[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 388.26 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 77385602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).