4-[[4-[4-[3-[[4-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2,3-dihydroindole-1-carbonyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxybutanoic acid

C53H50ClN7O10 — CID 135361823

About 4-[[4-[4-[3-[[4-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2,3-dihydroindole-1-carbonyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxybutanoic acid

4-[[4-[4-[3-[[4-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2,3-dihydroindole-1-carbonyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxybutanoic acid (PubChem CID 135361823) has the molecular formula C53H50ClN7O10 and a molecular weight of 980.47 g/mol. Its IUPAC name is 4-[[4-[4-[3-[[4-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2,3-dihydroindole-1-carbonyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 4-[[4-[4-[3-[[4-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2,3-dihydroindole-1-carbonyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxybutanoic acid
• PubChem CID: 135361823
• Molecular Formula: C53H50ClN7O10
• Molecular Weight: 980.47 g/mol
• Exact Mass: 979.33
• IUPAC Name: 4-[[4-[4-[3-[[4-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2,3-dihydroindole-1-carbonyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxybutanoic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNCC(O)CC(=O)O)cc2Cl)cccc1-c1cccc2c1CCN2C(=O)c1ccc(CNCC(O)CC(=O)O)c(OCc2cncc(C#N)c2)c1
• InChI: InChI=1S/C53H50ClN7O10/c1-32-39(31-71-50-18-49(70-30-36-13-34(20-56)22-58-24-36)40(14-46(50)54)26-60-28-42(63)17-52(66)67)4-2-5-43(32)44-6-3-7-47-45(44)10-11-61(47)53(68)37-8-9-38(25-59-27-41(62)16-51(64)65)48(15-37)69-29-35-12-33(19-55)21-57-23-35/h2-9,12-15,18,21-24,41-42,59-60,62-63H,10-11,16-17,25-31H2,1H3,(H,64,65)(H,66,67)
• InChIKey: UQXAFLAQAMQTEO-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 260.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	980.47
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[3-[[4-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2,3-dihydroindole-1-carbonyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxybutanoic acid?

The IUPAC name of 4-[[4-[4-[3-[[4-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2,3-dihydroindole-1-carbonyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxybutanoic acid (CID 135361823) is 4-[[4-[4-[3-[[4-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2,3-dihydroindole-1-carbonyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxybutanoic acid.

What is the SMILES notation for 4-[[4-[4-[3-[[4-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2,3-dihydroindole-1-carbonyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxybutanoic acid?

The canonical SMILES for 4-[[4-[4-[3-[[4-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2,3-dihydroindole-1-carbonyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxybutanoic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNCC(O)CC(=O)O)cc2Cl)cccc1-c1cccc2c1CCN2C(=O)c1ccc(CNCC(O)CC(=O)O)c(OCc2cncc(C#N)c2)c1.

What is the InChIKey of 4-[[4-[4-[3-[[4-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2,3-dihydroindole-1-carbonyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxybutanoic acid?

The InChIKey is UQXAFLAQAMQTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H50ClN7O10/c1-32-39(31-71-50-18-49(70-30-36-13-34(20-56)22-58-24-36)40(14-46(50)54)26-60-28-42(63)17-52(66)67)4-2-5-43(32)44-6-3-7-47-45(44)10-11-61(47)53(68)37-8-9-38(25-59-27-41(62)16-51(64)65)48(15-37)69-29-35-12-33(19-55)21-57-23-35/h2-9,12-15,18,21-24,41-42,59-60,62-63H,10-11,16-17,25-31H2,1H3,(H,64,65)(H,66,67).

What are the key properties of 4-[[4-[4-[3-[[4-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2,3-dihydroindole-1-carbonyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxybutanoic acid?

4-[[4-[4-[3-[[4-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2,3-dihydroindole-1-carbonyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 980.47 g/mol, XLogP of 6.64, 23 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[3-[[4-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2,3-dihydroindole-1-carbonyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 135361823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).