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

C39H47BrN4O6 — CID 175174196

IUPAC7-[5-(bromomethyl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
SMILESCOCc1nn(C)c(CBr)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCCCN(C)C(=O)OC(C)(C)C)c12
InChIInChI=1S/C39H47BrN4O6/c1-39(2,3)50-38(47)42(4)21-9-10-22-44-35-28(17-12-18-30(35)34-31(25-48-6)41-43(5)32(34)24-40)29(36(44)37(45)46)19-13-23-49-33-20-11-15-26-14-7-8-16-27(26)33/h7-8,11-12,14-18,20H,9-10,13,19,21-25H2,1-6H3,(H,45,46)
InChIKeyVGQAGKMNERPACJ-UHFFFAOYSA-N
MW747.73 g/mol
LogP8.59
Rot. Bonds15

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

7-[5-(bromomethyl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid (PubChem CID 175174196) has the molecular formula C39H47BrN4O6 and a molecular weight of 747.73 g/mol. Its IUPAC name is 7-[5-(bromomethyl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name7-[5-(bromomethyl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
PubChem CID175174196
Molecular FormulaC39H47BrN4O6
Molecular Weight747.73 g/mol
Exact Mass746.27
IUPAC Name7-[5-(bromomethyl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
SMILESCOCc1nn(C)c(CBr)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCCCN(C)C(=O)OC(C)(C)C)c12
InChIInChI=1S/C39H47BrN4O6/c1-39(2,3)50-38(47)42(4)21-9-10-22-44-35-28(17-12-18-30(35)34-31(25-48-6)41-43(5)32(34)24-40)29(36(44)37(45)46)19-13-23-49-33-20-11-15-26-14-7-8-16-27(26)33/h7-8,11-12,14-18,20H,9-10,13,19,21-25H2,1-6H3,(H,45,46)
InChIKeyVGQAGKMNERPACJ-UHFFFAOYSA-N
XLogP8.59
TPSA108.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.73
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

Analyze 7-[5-(bromomethyl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[5-(bromomethyl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid?
The IUPAC name of 7-[5-(bromomethyl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid (CID 175174196) is 7-[5-(bromomethyl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid.
What is the SMILES notation for 7-[5-(bromomethyl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid?
The canonical SMILES for 7-[5-(bromomethyl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid is COCc1nn(C)c(CBr)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCCCN(C)C(=O)OC(C)(C)C)c12.
What is the InChIKey of 7-[5-(bromomethyl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid?
The InChIKey is VGQAGKMNERPACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47BrN4O6/c1-39(2,3)50-38(47)42(4)21-9-10-22-44-35-28(17-12-18-30(35)34-31(25-48-6)41-43(5)32(34)24-40)29(36(44)37(45)46)19-13-23-49-33-20-11-15-26-14-7-8-16-27(26)33/h7-8,11-12,14-18,20H,9-10,13,19,21-25H2,1-6H3,(H,45,46).
What are the key properties of 7-[5-(bromomethyl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid?
7-[5-(bromomethyl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid has a molecular weight of 747.73 g/mol, XLogP of 8.59, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(bromomethyl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid is sourced from PubChem (CID 175174196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).