3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[5-[ethoxy(hydroxy)methyl]furan-2-yl]methyl]-1H-indole-2-carboxamide

C33H37ClN4O5 — CID 155249817

About 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[5-[ethoxy(hydroxy)methyl]furan-2-yl]methyl]-1H-indole-2-carboxamide

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[5-[ethoxy(hydroxy)methyl]furan-2-yl]methyl]-1H-indole-2-carboxamide (PubChem CID 155249817) has the molecular formula C33H37ClN4O5 and a molecular weight of 605.14 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[5-[ethoxy(hydroxy)methyl]furan-2-yl]methyl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[5-[ethoxy(hydroxy)methyl]furan-2-yl]methyl]-1H-indole-2-carboxamide
• PubChem CID: 155249817
• Molecular Formula: C33H37ClN4O5
• Molecular Weight: 605.14 g/mol
• Exact Mass: 604.25
• IUPAC Name: 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[5-[ethoxy(hydroxy)methyl]furan-2-yl]methyl]-1H-indole-2-carboxamide
• SMILES: CCOC(O)c1ccc(CNC(=O)c2[nH]c3c(-c4c(C)n[nH]c4C)cccc3c2CCCOc2cc(C)c(Cl)c(C)c2)o1
• InChI: InChI=1S/C33H37ClN4O5/c1-6-41-33(40)27-13-12-22(43-27)17-35-32(39)31-25(11-8-14-42-23-15-18(2)29(34)19(3)16-23)24-9-7-10-26(30(24)36-31)28-20(4)37-38-21(28)5/h7,9-10,12-13,15-16,33,36,40H,6,8,11,14,17H2,1-5H3,(H,35,39)(H,37,38)
• InChIKey: STMJBHBLPYNHAA-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 125.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.14
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[5-[ethoxy(hydroxy)methyl]furan-2-yl]methyl]-1H-indole-2-carboxamide?

The IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[5-[ethoxy(hydroxy)methyl]furan-2-yl]methyl]-1H-indole-2-carboxamide (CID 155249817) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[5-[ethoxy(hydroxy)methyl]furan-2-yl]methyl]-1H-indole-2-carboxamide.

What is the SMILES notation for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[5-[ethoxy(hydroxy)methyl]furan-2-yl]methyl]-1H-indole-2-carboxamide?

The canonical SMILES for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[5-[ethoxy(hydroxy)methyl]furan-2-yl]methyl]-1H-indole-2-carboxamide is CCOC(O)c1ccc(CNC(=O)c2[nH]c3c(-c4c(C)n[nH]c4C)cccc3c2CCCOc2cc(C)c(Cl)c(C)c2)o1.

What is the InChIKey of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[5-[ethoxy(hydroxy)methyl]furan-2-yl]methyl]-1H-indole-2-carboxamide?

The InChIKey is STMJBHBLPYNHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClN4O5/c1-6-41-33(40)27-13-12-22(43-27)17-35-32(39)31-25(11-8-14-42-23-15-18(2)29(34)19(3)16-23)24-9-7-10-26(30(24)36-31)28-20(4)37-38-21(28)5/h7,9-10,12-13,15-16,33,36,40H,6,8,11,14,17H2,1-5H3,(H,35,39)(H,37,38).

What are the key properties of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[5-[ethoxy(hydroxy)methyl]furan-2-yl]methyl]-1H-indole-2-carboxamide?

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[5-[ethoxy(hydroxy)methyl]furan-2-yl]methyl]-1H-indole-2-carboxamide has a molecular weight of 605.14 g/mol, XLogP of 7.01, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[5-[ethoxy(hydroxy)methyl]furan-2-yl]methyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 155249817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).