7-[3-(bromomethyl)-5-ethyl-1-methylpyrazol-4-yl]-6-methyl-1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid

C39H47BrN4O5 — CID 175168250

About 7-[3-(bromomethyl)-5-ethyl-1-methylpyrazol-4-yl]-6-methyl-1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid

7-[3-(bromomethyl)-5-ethyl-1-methylpyrazol-4-yl]-6-methyl-1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid (PubChem CID 175168250) has the molecular formula C39H47BrN4O5 and a molecular weight of 731.73 g/mol. Its IUPAC name is 7-[3-(bromomethyl)-5-ethyl-1-methylpyrazol-4-yl]-6-methyl-1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-(bromomethyl)-5-ethyl-1-methylpyrazol-4-yl]-6-methyl-1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
• PubChem CID: 175168250
• Molecular Formula: C39H47BrN4O5
• Molecular Weight: 731.73 g/mol
• Exact Mass: 730.27
• IUPAC Name: 7-[3-(bromomethyl)-5-ethyl-1-methylpyrazol-4-yl]-6-methyl-1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
• SMILES: CCc1c(-c2c(C)ccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)n(CCCN(C)C(=O)OC(C)(C)C)c23)c(CBr)nn1C
• InChI: InChI=1S/C39H47BrN4O5/c1-8-31-34(30(24-40)41-43(31)7)33-25(2)19-20-29-28(17-12-23-48-32-18-11-15-26-14-9-10-16-27(26)32)36(37(45)46)44(35(29)33)22-13-21-42(6)38(47)49-39(3,4)5/h9-11,14-16,18-20H,8,12-13,17,21-24H2,1-7H3,(H,45,46)
• InChIKey: MKUKICHDXARMIJ-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 98.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.73
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3-(bromomethyl)-5-ethyl-1-methylpyrazol-4-yl]-6-methyl-1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid?

The IUPAC name of 7-[3-(bromomethyl)-5-ethyl-1-methylpyrazol-4-yl]-6-methyl-1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid (CID 175168250) is 7-[3-(bromomethyl)-5-ethyl-1-methylpyrazol-4-yl]-6-methyl-1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid.

What is the SMILES notation for 7-[3-(bromomethyl)-5-ethyl-1-methylpyrazol-4-yl]-6-methyl-1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid?

The canonical SMILES for 7-[3-(bromomethyl)-5-ethyl-1-methylpyrazol-4-yl]-6-methyl-1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid is CCc1c(-c2c(C)ccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)n(CCCN(C)C(=O)OC(C)(C)C)c23)c(CBr)nn1C.

What is the InChIKey of 7-[3-(bromomethyl)-5-ethyl-1-methylpyrazol-4-yl]-6-methyl-1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid?

The InChIKey is MKUKICHDXARMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47BrN4O5/c1-8-31-34(30(24-40)41-43(31)7)33-25(2)19-20-29-28(17-12-23-48-32-18-11-15-26-14-9-10-16-27(26)32)36(37(45)46)44(35(29)33)22-13-21-42(6)38(47)49-39(3,4)5/h9-11,14-16,18-20H,8,12-13,17,21-24H2,1-7H3,(H,45,46).

What are the key properties of 7-[3-(bromomethyl)-5-ethyl-1-methylpyrazol-4-yl]-6-methyl-1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid?

7-[3-(bromomethyl)-5-ethyl-1-methylpyrazol-4-yl]-6-methyl-1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid has a molecular weight of 731.73 g/mol, XLogP of 8.93, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(bromomethyl)-5-ethyl-1-methylpyrazol-4-yl]-6-methyl-1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid is sourced from PubChem (CID 175168250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).