ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methoxy-4-methyl-3-pyridinyl)-1H-indole-2-carboxylate

C29H31ClN2O4 — CID 90083080

About ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methoxy-4-methyl-3-pyridinyl)-1H-indole-2-carboxylate

ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methoxy-4-methyl-3-pyridinyl)-1H-indole-2-carboxylate (PubChem CID 90083080) has the molecular formula C29H31ClN2O4 and a molecular weight of 507.03 g/mol. Its IUPAC name is ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methoxy-4-methyl-3-pyridinyl)-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methoxy-4-methyl-3-pyridinyl)-1H-indole-2-carboxylate
• PubChem CID: 90083080
• Molecular Formula: C29H31ClN2O4
• Molecular Weight: 507.03 g/mol
• Exact Mass: 506.20
• IUPAC Name: ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methoxy-4-methyl-3-pyridinyl)-1H-indole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c2c(-c3c(C)ccnc3OC)cccc2c1CCCOc1cc(C)c(Cl)c(C)c1
• InChI: InChI=1S/C29H31ClN2O4/c1-6-35-29(33)27-22(11-8-14-36-20-15-18(3)25(30)19(4)16-20)21-9-7-10-23(26(21)32-27)24-17(2)12-13-31-28(24)34-5/h7,9-10,12-13,15-16,32H,6,8,11,14H2,1-5H3
• InChIKey: KYLQPLIBKFVUNE-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 73.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.03
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methoxy-4-methyl-3-pyridinyl)-1H-indole-2-carboxylate?

The IUPAC name of ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methoxy-4-methyl-3-pyridinyl)-1H-indole-2-carboxylate (CID 90083080) is ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methoxy-4-methyl-3-pyridinyl)-1H-indole-2-carboxylate.

What is the SMILES notation for ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methoxy-4-methyl-3-pyridinyl)-1H-indole-2-carboxylate?

The canonical SMILES for ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methoxy-4-methyl-3-pyridinyl)-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2c(-c3c(C)ccnc3OC)cccc2c1CCCOc1cc(C)c(Cl)c(C)c1.

What is the InChIKey of ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methoxy-4-methyl-3-pyridinyl)-1H-indole-2-carboxylate?

The InChIKey is KYLQPLIBKFVUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O4/c1-6-35-29(33)27-22(11-8-14-36-20-15-18(3)25(30)19(4)16-20)21-9-7-10-23(26(21)32-27)24-17(2)12-13-31-28(24)34-5/h7,9-10,12-13,15-16,32H,6,8,11,14H2,1-5H3.

What are the key properties of ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methoxy-4-methyl-3-pyridinyl)-1H-indole-2-carboxylate?

ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methoxy-4-methyl-3-pyridinyl)-1H-indole-2-carboxylate has a molecular weight of 507.03 g/mol, XLogP of 7.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-methoxy-4-methyl-3-pyridinyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 90083080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).