ethyl 6-chloro-7-[3-[cyclopropyl(hydroxy)methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate

C33H34ClN3O4 — CID 142591851

About ethyl 6-chloro-7-[3-[cyclopropyl(hydroxy)methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate

ethyl 6-chloro-7-[3-[cyclopropyl(hydroxy)methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate (PubChem CID 142591851) has the molecular formula C33H34ClN3O4 and a molecular weight of 572.11 g/mol. Its IUPAC name is ethyl 6-chloro-7-[3-[cyclopropyl(hydroxy)methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-chloro-7-[3-[cyclopropyl(hydroxy)methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate
• PubChem CID: 142591851
• Molecular Formula: C33H34ClN3O4
• Molecular Weight: 572.11 g/mol
• Exact Mass: 571.22
• IUPAC Name: ethyl 6-chloro-7-[3-[cyclopropyl(hydroxy)methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c2c(-c3c(C(O)C4CC4)nn(C)c3C)c(Cl)ccc2c1CCCOc1cccc2ccccc12
• InChI: InChI=1S/C33H34ClN3O4/c1-4-40-33(39)30-23(12-8-18-41-26-13-7-10-20-9-5-6-11-22(20)26)24-16-17-25(34)28(29(24)35-30)27-19(2)37(3)36-31(27)32(38)21-14-15-21/h5-7,9-11,13,16-17,21,32,35,38H,4,8,12,14-15,18H2,1-3H3
• InChIKey: ONZHBUYFLKVDDM-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 89.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.11
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-7-[3-[cyclopropyl(hydroxy)methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate?

The IUPAC name of ethyl 6-chloro-7-[3-[cyclopropyl(hydroxy)methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate (CID 142591851) is ethyl 6-chloro-7-[3-[cyclopropyl(hydroxy)methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate.

What is the SMILES notation for ethyl 6-chloro-7-[3-[cyclopropyl(hydroxy)methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate?

The canonical SMILES for ethyl 6-chloro-7-[3-[cyclopropyl(hydroxy)methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2c(-c3c(C(O)C4CC4)nn(C)c3C)c(Cl)ccc2c1CCCOc1cccc2ccccc12.

What is the InChIKey of ethyl 6-chloro-7-[3-[cyclopropyl(hydroxy)methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate?

The InChIKey is ONZHBUYFLKVDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClN3O4/c1-4-40-33(39)30-23(12-8-18-41-26-13-7-10-20-9-5-6-11-22(20)26)24-16-17-25(34)28(29(24)35-30)27-19(2)37(3)36-31(27)32(38)21-14-15-21/h5-7,9-11,13,16-17,21,32,35,38H,4,8,12,14-15,18H2,1-3H3.

What are the key properties of ethyl 6-chloro-7-[3-[cyclopropyl(hydroxy)methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate?

ethyl 6-chloro-7-[3-[cyclopropyl(hydroxy)methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate has a molecular weight of 572.11 g/mol, XLogP of 7.32, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-chloro-7-[3-[cyclopropyl(hydroxy)methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 142591851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).