2-[6-[[(1S)-4-(2,6-dichloro-3-methylphenyl)-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid

C26H23Cl2NO3 — CID 161110243

IUPAC2-[6-[[(1S)-4-(2,6-dichloro-3-methylphenyl)-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid
SMILESCc1ccc(Cl)c(-c2cccc3c2CC[C@H]3Cc2cnc3c(c2)OCC3CC(=O)O)c1Cl
InChIInChI=1S/C26H23Cl2NO3/c1-14-5-8-21(27)24(25(14)28)20-4-2-3-18-16(6-7-19(18)20)9-15-10-22-26(29-12-15)17(13-32-22)11-23(30)31/h2-5,8,10,12,16-17H,6-7,9,11,13H2,1H3,(H,30,31)/t16-,17?/m0/s1
InChIKeyUJPCKGRWABJKBV-BHWOMJMDSA-N
MW468.38 g/mol
LogP6.59
Rot. Bonds5

About 2-[6-[[(1S)-4-(2,6-dichloro-3-methylphenyl)-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid

2-[6-[[(1S)-4-(2,6-dichloro-3-methylphenyl)-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid (PubChem CID 161110243) has the molecular formula C26H23Cl2NO3 and a molecular weight of 468.38 g/mol. Its IUPAC name is 2-[6-[[(1S)-4-(2,6-dichloro-3-methylphenyl)-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[(1S)-4-(2,6-dichloro-3-methylphenyl)-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid
PubChem CID161110243
Molecular FormulaC26H23Cl2NO3
Molecular Weight468.38 g/mol
Exact Mass467.11
IUPAC Name2-[6-[[(1S)-4-(2,6-dichloro-3-methylphenyl)-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid
SMILESCc1ccc(Cl)c(-c2cccc3c2CC[C@H]3Cc2cnc3c(c2)OCC3CC(=O)O)c1Cl
InChIInChI=1S/C26H23Cl2NO3/c1-14-5-8-21(27)24(25(14)28)20-4-2-3-18-16(6-7-19(18)20)9-15-10-22-26(29-12-15)17(13-32-22)11-23(30)31/h2-5,8,10,12,16-17H,6-7,9,11,13H2,1H3,(H,30,31)/t16-,17?/m0/s1
InChIKeyUJPCKGRWABJKBV-BHWOMJMDSA-N
XLogP6.59
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.38
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[6-[[(1S)-4-(2,6-dichloro-3-methylphenyl)-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1S)-4-(2,6-dichloro-3-methylphenyl)-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[6-[[(1S)-4-(2,6-dichloro-3-methylphenyl)-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid (CID 161110243) is 2-[6-[[(1S)-4-(2,6-dichloro-3-methylphenyl)-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[(1S)-4-(2,6-dichloro-3-methylphenyl)-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[(1S)-4-(2,6-dichloro-3-methylphenyl)-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid is Cc1ccc(Cl)c(-c2cccc3c2CC[C@H]3Cc2cnc3c(c2)OCC3CC(=O)O)c1Cl.
What is the InChIKey of 2-[6-[[(1S)-4-(2,6-dichloro-3-methylphenyl)-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid?
The InChIKey is UJPCKGRWABJKBV-BHWOMJMDSA-N. The full InChI is InChI=1S/C26H23Cl2NO3/c1-14-5-8-21(27)24(25(14)28)20-4-2-3-18-16(6-7-19(18)20)9-15-10-22-26(29-12-15)17(13-32-22)11-23(30)31/h2-5,8,10,12,16-17H,6-7,9,11,13H2,1H3,(H,30,31)/t16-,17?/m0/s1.
What are the key properties of 2-[6-[[(1S)-4-(2,6-dichloro-3-methylphenyl)-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid?
2-[6-[[(1S)-4-(2,6-dichloro-3-methylphenyl)-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid has a molecular weight of 468.38 g/mol, XLogP of 6.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1S)-4-(2,6-dichloro-3-methylphenyl)-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 161110243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).