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'}

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Related Compounds

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
6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid
CID 175590107
ethane;3-(methoxymethyl)-5-methyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid
CID 145403029
ethyl 7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-[4-[methyl-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]butyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
CID 167040419
ethyl 1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-6-fluoro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
CID 150906341
tert-butyl 7-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,5-dimethylpyrazol-4-yl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
CID 174027816
ethyl 7-[5-(bromomethyl)-1-methyl-3-[[4-(4-methylsulfonylpiperazin-1-yl)phenoxy]methyl]pyrazol-4-yl]-1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;molecular hydrogen;hydrochloride
CID 167702110
3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid
CID 25144617
tert-butyl 7-[3-[(4-bromo-3-formylphenoxy)methyl]-1,5-dimethylpyrazol-4-yl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
CID 166155261
3-(bromomethyl)-5-methyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid
CID 146444268
ethyl 1-[[2-(aminomethyl)phenyl]methyl]-7-[3-(bromomethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;hydrochloride
CID 162460491
3-(ethoxymethyl)-5,8-dimethyl-15-(3-naphthalen-1-yloxypropyl)-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid
CID 146444257

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).