methyl 2-[[3-(4-chlorophenyl)-2-(4-methoxyphenyl)-4,5,6,7-tetrahydroindazole-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate

C31H30ClN3O5 — CID 23634337

About methyl 2-[[3-(4-chlorophenyl)-2-(4-methoxyphenyl)-4,5,6,7-tetrahydroindazole-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate

methyl 2-[[3-(4-chlorophenyl)-2-(4-methoxyphenyl)-4,5,6,7-tetrahydroindazole-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 23634337) has the molecular formula C31H30ClN3O5 and a molecular weight of 560.05 g/mol. Its IUPAC name is methyl 2-[[3-(4-chlorophenyl)-2-(4-methoxyphenyl)-4,5,6,7-tetrahydroindazole-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

• Compound Name: methyl 2-[[3-(4-chlorophenyl)-2-(4-methoxyphenyl)-4,5,6,7-tetrahydroindazole-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate
• PubChem CID: 23634337
• Molecular Formula: C31H30ClN3O5
• Molecular Weight: 560.05 g/mol
• Exact Mass: 559.19
• IUPAC Name: methyl 2-[[3-(4-chlorophenyl)-2-(4-methoxyphenyl)-4,5,6,7-tetrahydroindazole-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate
• SMILES: COC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCc2c1nn(-c1ccc(OC)cc1)c2-c1ccc(Cl)cc1
• InChI: InChI=1S/C31H30ClN3O5/c1-39-24-16-12-22(13-17-24)35-29(20-8-10-21(32)11-9-20)25-4-3-5-26(28(25)34-35)30(37)33-27(31(38)40-2)18-19-6-14-23(36)15-7-19/h6-17,26-27,36H,3-5,18H2,1-2H3,(H,33,37)
• InChIKey: LZRBDDHMEHKAMO-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 102.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.05
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(4-chlorophenyl)-2-(4-methoxyphenyl)-4,5,6,7-tetrahydroindazole-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate?

The IUPAC name of methyl 2-[[3-(4-chlorophenyl)-2-(4-methoxyphenyl)-4,5,6,7-tetrahydroindazole-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate (CID 23634337) is methyl 2-[[3-(4-chlorophenyl)-2-(4-methoxyphenyl)-4,5,6,7-tetrahydroindazole-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate.

What is the SMILES notation for methyl 2-[[3-(4-chlorophenyl)-2-(4-methoxyphenyl)-4,5,6,7-tetrahydroindazole-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate?

The canonical SMILES for methyl 2-[[3-(4-chlorophenyl)-2-(4-methoxyphenyl)-4,5,6,7-tetrahydroindazole-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate is COC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCc2c1nn(-c1ccc(OC)cc1)c2-c1ccc(Cl)cc1.

What is the InChIKey of methyl 2-[[3-(4-chlorophenyl)-2-(4-methoxyphenyl)-4,5,6,7-tetrahydroindazole-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate?

The InChIKey is LZRBDDHMEHKAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN3O5/c1-39-24-16-12-22(13-17-24)35-29(20-8-10-21(32)11-9-20)25-4-3-5-26(28(25)34-35)30(37)33-27(31(38)40-2)18-19-6-14-23(36)15-7-19/h6-17,26-27,36H,3-5,18H2,1-2H3,(H,33,37).

What are the key properties of methyl 2-[[3-(4-chlorophenyl)-2-(4-methoxyphenyl)-4,5,6,7-tetrahydroindazole-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate?

methyl 2-[[3-(4-chlorophenyl)-2-(4-methoxyphenyl)-4,5,6,7-tetrahydroindazole-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 560.05 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-(4-chlorophenyl)-2-(4-methoxyphenyl)-4,5,6,7-tetrahydroindazole-7-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 23634337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).