3-[(4-bromophenyl)-(3-carboxy-4,5,6,7-tetrahydro-2H-isoindol-1-yl)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid

C25H25BrN2O4 — CID 155206553

IUPAC3-[(4-bromophenyl)-(3-carboxy-4,5,6,7-tetrahydro-2H-isoindol-1-yl)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid
SMILESO=C(O)c1[nH]c(C(c2ccc(Br)cc2)c2[nH]c(C(=O)O)c3c2CCCC3)c2c1CCCC2
InChIInChI=1S/C25H25BrN2O4/c26-14-11-9-13(10-12-14)19(20-15-5-1-3-7-17(15)22(27-20)24(29)30)21-16-6-2-4-8-18(16)23(28-21)25(31)32/h9-12,19,27-28H,1-8H2,(H,29,30)(H,31,32)
InChIKeyCPWZAYBEUVFISS-UHFFFAOYSA-N
MW497.39 g/mol
LogP5.44
Rot. Bonds5

About 3-[(4-bromophenyl)-(3-carboxy-4,5,6,7-tetrahydro-2H-isoindol-1-yl)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid

3-[(4-bromophenyl)-(3-carboxy-4,5,6,7-tetrahydro-2H-isoindol-1-yl)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid (PubChem CID 155206553) has the molecular formula C25H25BrN2O4 and a molecular weight of 497.39 g/mol. Its IUPAC name is 3-[(4-bromophenyl)-(3-carboxy-4,5,6,7-tetrahydro-2H-isoindol-1-yl)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid.

Molecular Properties

Compound Name3-[(4-bromophenyl)-(3-carboxy-4,5,6,7-tetrahydro-2H-isoindol-1-yl)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid
PubChem CID155206553
Molecular FormulaC25H25BrN2O4
Molecular Weight497.39 g/mol
Exact Mass496.10
IUPAC Name3-[(4-bromophenyl)-(3-carboxy-4,5,6,7-tetrahydro-2H-isoindol-1-yl)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid
SMILESO=C(O)c1[nH]c(C(c2ccc(Br)cc2)c2[nH]c(C(=O)O)c3c2CCCC3)c2c1CCCC2
InChIInChI=1S/C25H25BrN2O4/c26-14-11-9-13(10-12-14)19(20-15-5-1-3-7-17(15)22(27-20)24(29)30)21-16-6-2-4-8-18(16)23(28-21)25(31)32/h9-12,19,27-28H,1-8H2,(H,29,30)(H,31,32)
InChIKeyCPWZAYBEUVFISS-UHFFFAOYSA-N
XLogP5.44
TPSA106.18 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.39
LogP ≤ 55.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Analyze 3-[(4-bromophenyl)-(3-carboxy-4,5,6,7-tetrahydro-2H-isoindol-1-yl)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)-(3-carboxy-4,5,6,7-tetrahydro-2H-isoindol-1-yl)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid?
The IUPAC name of 3-[(4-bromophenyl)-(3-carboxy-4,5,6,7-tetrahydro-2H-isoindol-1-yl)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid (CID 155206553) is 3-[(4-bromophenyl)-(3-carboxy-4,5,6,7-tetrahydro-2H-isoindol-1-yl)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid.
What is the SMILES notation for 3-[(4-bromophenyl)-(3-carboxy-4,5,6,7-tetrahydro-2H-isoindol-1-yl)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid?
The canonical SMILES for 3-[(4-bromophenyl)-(3-carboxy-4,5,6,7-tetrahydro-2H-isoindol-1-yl)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid is O=C(O)c1[nH]c(C(c2ccc(Br)cc2)c2[nH]c(C(=O)O)c3c2CCCC3)c2c1CCCC2.
What is the InChIKey of 3-[(4-bromophenyl)-(3-carboxy-4,5,6,7-tetrahydro-2H-isoindol-1-yl)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid?
The InChIKey is CPWZAYBEUVFISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN2O4/c26-14-11-9-13(10-12-14)19(20-15-5-1-3-7-17(15)22(27-20)24(29)30)21-16-6-2-4-8-18(16)23(28-21)25(31)32/h9-12,19,27-28H,1-8H2,(H,29,30)(H,31,32).
What are the key properties of 3-[(4-bromophenyl)-(3-carboxy-4,5,6,7-tetrahydro-2H-isoindol-1-yl)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid?
3-[(4-bromophenyl)-(3-carboxy-4,5,6,7-tetrahydro-2H-isoindol-1-yl)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid has a molecular weight of 497.39 g/mol, XLogP of 5.44, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)-(3-carboxy-4,5,6,7-tetrahydro-2H-isoindol-1-yl)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid is sourced from PubChem (CID 155206553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).