ethyl 7-[5-(hydroxymethyl)-1,3-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methanol

C31H35N3O5 — CID 145403037

About ethyl 7-[5-(hydroxymethyl)-1,3-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methanol

ethyl 7-[5-(hydroxymethyl)-1,3-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methanol (PubChem CID 145403037) has the molecular formula C31H35N3O5 and a molecular weight of 529.64 g/mol. Its IUPAC name is ethyl 7-[5-(hydroxymethyl)-1,3-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methanol.

Molecular Properties

• Compound Name: ethyl 7-[5-(hydroxymethyl)-1,3-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methanol
• PubChem CID: 145403037
• Molecular Formula: C31H35N3O5
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.26
• IUPAC Name: ethyl 7-[5-(hydroxymethyl)-1,3-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methanol
• SMILES: CCOC(=O)c1[nH]c2c(-c3c(C)nn(C)c3CO)cccc2c1CCCOc1cccc2ccccc12.CO
• InChI: InChI=1S/C30H31N3O4.CH4O/c1-4-36-30(35)29-23(15-9-17-37-26-16-7-11-20-10-5-6-12-21(20)26)22-13-8-14-24(28(22)31-29)27-19(2)32-33(3)25(27)18-34;1-2/h5-8,10-14,16,31,34H,4,9,15,17-18H2,1-3H3;2H,1H3
• InChIKey: QLIIXZQMHLTFBY-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 109.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 7-[5-(hydroxymethyl)-1,3-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methanol?

The IUPAC name of ethyl 7-[5-(hydroxymethyl)-1,3-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methanol (CID 145403037) is ethyl 7-[5-(hydroxymethyl)-1,3-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methanol.

What is the SMILES notation for ethyl 7-[5-(hydroxymethyl)-1,3-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methanol?

The canonical SMILES for ethyl 7-[5-(hydroxymethyl)-1,3-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methanol is CCOC(=O)c1[nH]c2c(-c3c(C)nn(C)c3CO)cccc2c1CCCOc1cccc2ccccc12.CO.

What is the InChIKey of ethyl 7-[5-(hydroxymethyl)-1,3-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methanol?

The InChIKey is QLIIXZQMHLTFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4.CH4O/c1-4-36-30(35)29-23(15-9-17-37-26-16-7-11-20-10-5-6-12-21(20)26)22-13-8-14-24(28(22)31-29)27-19(2)32-33(3)25(27)18-34;1-2/h5-8,10-14,16,31,34H,4,9,15,17-18H2,1-3H3;2H,1H3.

What are the key properties of ethyl 7-[5-(hydroxymethyl)-1,3-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methanol?

ethyl 7-[5-(hydroxymethyl)-1,3-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methanol has a molecular weight of 529.64 g/mol, XLogP of 5.32, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[5-(hydroxymethyl)-1,3-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methanol is sourced from PubChem (CID 145403037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).