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

C30H30ClN3O4 — CID 142591131

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

ethyl 6-chloro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate (PubChem CID 142591131) has the molecular formula C30H30ClN3O4 and a molecular weight of 532.04 g/mol. Its IUPAC name is ethyl 6-chloro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-chloro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate
• PubChem CID: 142591131
• Molecular Formula: C30H30ClN3O4
• Molecular Weight: 532.04 g/mol
• Exact Mass: 531.19
• IUPAC Name: ethyl 6-chloro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c2c(-c3c(CO)nn(C)c3C)c(Cl)ccc2c1CCCOc1cccc2ccccc12
• InChI: InChI=1S/C30H30ClN3O4/c1-4-37-30(36)29-21(12-8-16-38-25-13-7-10-19-9-5-6-11-20(19)25)22-14-15-23(31)27(28(22)32-29)26-18(2)34(3)33-24(26)17-35/h5-7,9-11,13-15,32,35H,4,8,12,16-17H2,1-3H3
• InChIKey: CMTPBAZGXGDAOE-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 89.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.04
LogP ≤ 5	6.36
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-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate?

The IUPAC name of ethyl 6-chloro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate (CID 142591131) is ethyl 6-chloro-7-[3-(hydroxymethyl)-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-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate?

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

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

The InChIKey is CMTPBAZGXGDAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN3O4/c1-4-37-30(36)29-21(12-8-16-38-25-13-7-10-19-9-5-6-11-20(19)25)22-14-15-23(31)27(28(22)32-29)26-18(2)34(3)33-24(26)17-35/h5-7,9-11,13-15,32,35H,4,8,12,16-17H2,1-3H3.

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

ethyl 6-chloro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate has a molecular weight of 532.04 g/mol, XLogP of 6.36, 9 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-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 142591131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).