7-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[[(2R)-1-formamidopropan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-5-[2-(dimethylamino)ethoxy]-1-(pyridin-2-ylmethyl)indole-2-carboxylic acid

C48H55Cl2N7O5 — CID 145363776

About 7-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[[(2R)-1-formamidopropan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-5-[2-(dimethylamino)ethoxy]-1-(pyridin-2-ylmethyl)indole-2-carboxylic acid

7-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[[(2R)-1-formamidopropan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-5-[2-(dimethylamino)ethoxy]-1-(pyridin-2-ylmethyl)indole-2-carboxylic acid (PubChem CID 145363776) has the molecular formula C48H55Cl2N7O5 and a molecular weight of 880.92 g/mol. Its IUPAC name is 7-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[[(2R)-1-formamidopropan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-5-[2-(dimethylamino)ethoxy]-1-(pyridin-2-ylmethyl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[[(2R)-1-formamidopropan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-5-[2-(dimethylamino)ethoxy]-1-(pyridin-2-ylmethyl)indole-2-carboxylic acid
• PubChem CID: 145363776
• Molecular Formula: C48H55Cl2N7O5
• Molecular Weight: 880.92 g/mol
• Exact Mass: 879.36
• IUPAC Name: 7-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[[(2R)-1-formamidopropan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-5-[2-(dimethylamino)ethoxy]-1-(pyridin-2-ylmethyl)indole-2-carboxylic acid
• SMILES: Cc1cc(OCCC/C(=C\c2cc(OCCN(C)C)cc3cc(C(=O)O)n(Cc4ccccn4)c23)c2ccc(Cl)c(-c3c(C)nn(C)c3C)c2N[C@H](C)CNC=O)cc(C)c1Cl
• InChI: InChI=1S/C48H55Cl2N7O5/c1-29-20-38(21-30(2)45(29)50)61-18-11-12-34(40-14-15-41(49)44(43-32(4)54-56(8)33(43)5)46(40)53-31(3)26-51-28-58)22-35-23-39(62-19-17-55(6)7)24-36-25-42(48(59)60)57(47(35)36)27-37-13-9-10-16-52-37/h9-10,13-16,20-25,28,31,53H,11-12,17-19,26-27H2,1-8H3,(H,51,58)(H,59,60)/b34-22+/t31-/m1/s1
• InChIKey: PHIQNMDNKSZIIL-RTQNPRDOSA-N
• XLogP: 9.61
• TPSA: 135.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.92
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[[(2R)-1-formamidopropan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-5-[2-(dimethylamino)ethoxy]-1-(pyridin-2-ylmethyl)indole-2-carboxylic acid?

The IUPAC name of 7-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[[(2R)-1-formamidopropan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-5-[2-(dimethylamino)ethoxy]-1-(pyridin-2-ylmethyl)indole-2-carboxylic acid (CID 145363776) is 7-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[[(2R)-1-formamidopropan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-5-[2-(dimethylamino)ethoxy]-1-(pyridin-2-ylmethyl)indole-2-carboxylic acid.

What is the SMILES notation for 7-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[[(2R)-1-formamidopropan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-5-[2-(dimethylamino)ethoxy]-1-(pyridin-2-ylmethyl)indole-2-carboxylic acid?

The canonical SMILES for 7-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[[(2R)-1-formamidopropan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-5-[2-(dimethylamino)ethoxy]-1-(pyridin-2-ylmethyl)indole-2-carboxylic acid is Cc1cc(OCCC/C(=C\c2cc(OCCN(C)C)cc3cc(C(=O)O)n(Cc4ccccn4)c23)c2ccc(Cl)c(-c3c(C)nn(C)c3C)c2N[C@H](C)CNC=O)cc(C)c1Cl.

What is the InChIKey of 7-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[[(2R)-1-formamidopropan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-5-[2-(dimethylamino)ethoxy]-1-(pyridin-2-ylmethyl)indole-2-carboxylic acid?

The InChIKey is PHIQNMDNKSZIIL-RTQNPRDOSA-N. The full InChI is InChI=1S/C48H55Cl2N7O5/c1-29-20-38(21-30(2)45(29)50)61-18-11-12-34(40-14-15-41(49)44(43-32(4)54-56(8)33(43)5)46(40)53-31(3)26-51-28-58)22-35-23-39(62-19-17-55(6)7)24-36-25-42(48(59)60)57(47(35)36)27-37-13-9-10-16-52-37/h9-10,13-16,20-25,28,31,53H,11-12,17-19,26-27H2,1-8H3,(H,51,58)(H,59,60)/b34-22+/t31-/m1/s1.

What are the key properties of 7-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[[(2R)-1-formamidopropan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-5-[2-(dimethylamino)ethoxy]-1-(pyridin-2-ylmethyl)indole-2-carboxylic acid?

7-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[[(2R)-1-formamidopropan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-5-[2-(dimethylamino)ethoxy]-1-(pyridin-2-ylmethyl)indole-2-carboxylic acid has a molecular weight of 880.92 g/mol, XLogP of 9.61, 20 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[[(2R)-1-formamidopropan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-5-[2-(dimethylamino)ethoxy]-1-(pyridin-2-ylmethyl)indole-2-carboxylic acid is sourced from PubChem (CID 145363776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).