2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid

C42H36ClN3O6 — CID 118434646

About 2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid

2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 118434646) has the molecular formula C42H36ClN3O6 and a molecular weight of 714.22 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 118434646
• Molecular Formula: C42H36ClN3O6
• Molecular Weight: 714.22 g/mol
• Exact Mass: 713.23
• IUPAC Name: 2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC(Cc3c[nH]c4ccccc34)C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C42H36ClN3O6/c1-26-30(8-5-10-33(26)29-12-13-38-41(19-29)50-15-14-49-38)25-52-40-20-39(51-24-28-7-4-6-27(16-28)21-44)32(17-35(40)43)23-46-37(42(47)48)18-31-22-45-36-11-3-2-9-34(31)36/h2-13,16-17,19-20,22,37,45-46H,14-15,18,23-25H2,1H3,(H,47,48)
• InChIKey: IEFLCSBUAWNTRY-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 125.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.22
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid (CID 118434646) is 2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for 2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for 2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid is Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC(Cc3c[nH]c4ccccc34)C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2.

What is the InChIKey of 2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is IEFLCSBUAWNTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36ClN3O6/c1-26-30(8-5-10-33(26)29-12-13-38-41(19-29)50-15-14-49-38)25-52-40-20-39(51-24-28-7-4-6-27(16-28)21-44)32(17-35(40)43)23-46-37(42(47)48)18-31-22-45-36-11-3-2-9-34(31)36/h2-13,16-17,19-20,22,37,45-46H,14-15,18,23-25H2,1H3,(H,47,48).

What are the key properties of 2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid?

2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 714.22 g/mol, XLogP of 8.38, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 118434646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).