7-[(E)-5-(4-chloro-3,5-dimethylcyclohexa-2,4-dien-1-yl)oxy-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-(2-methoxyethyl)indole-3-carboxylic acid

C45H58Cl2N6O6 — CID 145363406

About 7-[(E)-5-(4-chloro-3,5-dimethylcyclohexa-2,4-dien-1-yl)oxy-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-(2-methoxyethyl)indole-3-carboxylic acid

7-[(E)-5-(4-chloro-3,5-dimethylcyclohexa-2,4-dien-1-yl)oxy-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-(2-methoxyethyl)indole-3-carboxylic acid (PubChem CID 145363406) has the molecular formula C45H58Cl2N6O6 and a molecular weight of 849.90 g/mol. Its IUPAC name is 7-[(E)-5-(4-chloro-3,5-dimethylcyclohexa-2,4-dien-1-yl)oxy-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-(2-methoxyethyl)indole-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(E)-5-(4-chloro-3,5-dimethylcyclohexa-2,4-dien-1-yl)oxy-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-(2-methoxyethyl)indole-3-carboxylic acid
• PubChem CID: 145363406
• Molecular Formula: C45H58Cl2N6O6
• Molecular Weight: 849.90 g/mol
• Exact Mass: 848.38
• IUPAC Name: 7-[(E)-5-(4-chloro-3,5-dimethylcyclohexa-2,4-dien-1-yl)oxy-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-(2-methoxyethyl)indole-3-carboxylic acid
• SMILES: COCCn1cc(C(=O)O)c2cc(OCCN(C)C)cc(/C=C(\CCCOC3C=C(C)C(Cl)=C(C)C3)c3ccc(Cl)c(-c4c(C)nn(C)c4C)c3N[C@H](C)CNC=O)c21
• InChI: InChI=1S/C45H58Cl2N6O6/c1-27-19-34(20-28(2)42(27)47)58-16-10-11-32(36-12-13-39(46)41(40-30(4)50-52(8)31(40)5)43(36)49-29(3)24-48-26-54)21-33-22-35(59-18-14-51(6)7)23-37-38(45(55)56)25-53(44(33)37)15-17-57-9/h12-13,19,21-23,25-26,29,34,49H,10-11,14-18,20,24H2,1-9H3,(H,48,54)(H,55,56)/b32-21+/t29-,34?/m1/s1
• InChIKey: WMNZLYFAZHELEC-BYBZSCJISA-N
• XLogP: 8.71
• TPSA: 132.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.90
LogP ≤ 5	8.71
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-dimethylcyclohexa-2,4-dien-1-yl)oxy-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-(2-methoxyethyl)indole-3-carboxylic acid?

The IUPAC name of 7-[(E)-5-(4-chloro-3,5-dimethylcyclohexa-2,4-dien-1-yl)oxy-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-(2-methoxyethyl)indole-3-carboxylic acid (CID 145363406) is 7-[(E)-5-(4-chloro-3,5-dimethylcyclohexa-2,4-dien-1-yl)oxy-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-(2-methoxyethyl)indole-3-carboxylic acid.

What is the SMILES notation for 7-[(E)-5-(4-chloro-3,5-dimethylcyclohexa-2,4-dien-1-yl)oxy-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-(2-methoxyethyl)indole-3-carboxylic acid?

The canonical SMILES for 7-[(E)-5-(4-chloro-3,5-dimethylcyclohexa-2,4-dien-1-yl)oxy-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-(2-methoxyethyl)indole-3-carboxylic acid is COCCn1cc(C(=O)O)c2cc(OCCN(C)C)cc(/C=C(\CCCOC3C=C(C)C(Cl)=C(C)C3)c3ccc(Cl)c(-c4c(C)nn(C)c4C)c3N[C@H](C)CNC=O)c21.

What is the InChIKey of 7-[(E)-5-(4-chloro-3,5-dimethylcyclohexa-2,4-dien-1-yl)oxy-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-(2-methoxyethyl)indole-3-carboxylic acid?

The InChIKey is WMNZLYFAZHELEC-BYBZSCJISA-N. The full InChI is InChI=1S/C45H58Cl2N6O6/c1-27-19-34(20-28(2)42(27)47)58-16-10-11-32(36-12-13-39(46)41(40-30(4)50-52(8)31(40)5)43(36)49-29(3)24-48-26-54)21-33-22-35(59-18-14-51(6)7)23-37-38(45(55)56)25-53(44(33)37)15-17-57-9/h12-13,19,21-23,25-26,29,34,49H,10-11,14-18,20,24H2,1-9H3,(H,48,54)(H,55,56)/b32-21+/t29-,34?/m1/s1.

What are the key properties of 7-[(E)-5-(4-chloro-3,5-dimethylcyclohexa-2,4-dien-1-yl)oxy-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-(2-methoxyethyl)indole-3-carboxylic acid?

7-[(E)-5-(4-chloro-3,5-dimethylcyclohexa-2,4-dien-1-yl)oxy-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-(2-methoxyethyl)indole-3-carboxylic acid has a molecular weight of 849.90 g/mol, XLogP of 8.71, 21 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-dimethylcyclohexa-2,4-dien-1-yl)oxy-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-(2-methoxyethyl)indole-3-carboxylic acid is sourced from PubChem (CID 145363406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).