(3S)-1-[[5-chloro-6-[[(1S)-4-(2-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid

C27H26Cl2N2O4 — CID 162355061

About (3S)-1-[[5-chloro-6-[[(1S)-4-(2-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid

(3S)-1-[[5-chloro-6-[[(1S)-4-(2-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 162355061) has the molecular formula C27H26Cl2N2O4 and a molecular weight of 513.42 g/mol. Its IUPAC name is (3S)-1-[[5-chloro-6-[[(1S)-4-(2-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-1-[[5-chloro-6-[[(1S)-4-(2-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 162355061
• Molecular Formula: C27H26Cl2N2O4
• Molecular Weight: 513.42 g/mol
• Exact Mass: 512.13
• IUPAC Name: (3S)-1-[[5-chloro-6-[[(1S)-4-(2-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid
• SMILES: COc1nc(O[C@H]2CCc3c(-c4ccccc4Cl)cccc32)c(Cl)cc1CN1CC[C@H](C(=O)O)C1
• InChI: InChI=1S/C27H26Cl2N2O4/c1-34-25-17(15-31-12-11-16(14-31)27(32)33)13-23(29)26(30-25)35-24-10-9-19-18(6-4-7-21(19)24)20-5-2-3-8-22(20)28/h2-8,13,16,24H,9-12,14-15H2,1H3,(H,32,33)/t16-,24-/m0/s1
• InChIKey: KGNBYISIUYBLNR-FYSMJZIKSA-N
• XLogP: 6.04
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.42
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[5-chloro-6-[[(1S)-4-(2-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3S)-1-[[5-chloro-6-[[(1S)-4-(2-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid (CID 162355061) is (3S)-1-[[5-chloro-6-[[(1S)-4-(2-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3S)-1-[[5-chloro-6-[[(1S)-4-(2-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3S)-1-[[5-chloro-6-[[(1S)-4-(2-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid is COc1nc(O[C@H]2CCc3c(-c4ccccc4Cl)cccc32)c(Cl)cc1CN1CC[C@H](C(=O)O)C1.

What is the InChIKey of (3S)-1-[[5-chloro-6-[[(1S)-4-(2-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid?

The InChIKey is KGNBYISIUYBLNR-FYSMJZIKSA-N. The full InChI is InChI=1S/C27H26Cl2N2O4/c1-34-25-17(15-31-12-11-16(14-31)27(32)33)13-23(29)26(30-25)35-24-10-9-19-18(6-4-7-21(19)24)20-5-2-3-8-22(20)28/h2-8,13,16,24H,9-12,14-15H2,1H3,(H,32,33)/t16-,24-/m0/s1.

What are the key properties of (3S)-1-[[5-chloro-6-[[(1S)-4-(2-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid?

(3S)-1-[[5-chloro-6-[[(1S)-4-(2-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 513.42 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[[5-chloro-6-[[(1S)-4-(2-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 162355061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).