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

C46H52BrN5O5 — CID 166155261

IUPACtert-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
SMILESCc1c(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)OC(C)(C)C)n(CCN4CCN(C)CC4)c23)c(COc2ccc(Br)c(C=O)c2)nn1C
InChIInChI=1S/C46H52BrN5O5/c1-31-42(40(48-50(31)6)30-56-34-19-20-39(47)33(28-34)29-53)38-16-10-15-36-37(17-11-27-55-41-18-9-13-32-12-7-8-14-35(32)41)44(45(54)57-46(2,3)4)52(43(36)38)26-25-51-23-21-49(5)22-24-51/h7-10,12-16,18-20,28-29H,11,17,21-27,30H2,1-6H3
InChIKeyJBICVBSOXBRXIM-UHFFFAOYSA-N
MW834.86 g/mol
LogP8.87
Rot. Bonds14

About 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

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 (PubChem CID 166155261) has the molecular formula C46H52BrN5O5 and a molecular weight of 834.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID166155261
Molecular FormulaC46H52BrN5O5
Molecular Weight834.86 g/mol
Exact Mass833.32
IUPAC Nametert-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
SMILESCc1c(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)OC(C)(C)C)n(CCN4CCN(C)CC4)c23)c(COc2ccc(Br)c(C=O)c2)nn1C
InChIInChI=1S/C46H52BrN5O5/c1-31-42(40(48-50(31)6)30-56-34-19-20-39(47)33(28-34)29-53)38-16-10-15-36-37(17-11-27-55-41-18-9-13-32-12-7-8-14-35(32)41)44(45(54)57-46(2,3)4)52(43(36)38)26-25-51-23-21-49(5)22-24-51/h7-10,12-16,18-20,28-29H,11,17,21-27,30H2,1-6H3
InChIKeyJBICVBSOXBRXIM-UHFFFAOYSA-N
XLogP8.87
TPSA91.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.86
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)OC(C)(C)C)n(CCN4CCN(C)CC4)c23)c(COc2ccc(Br)c(C=O)c2)nn1C.
What is the InChIKey of 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?
The InChIKey is JBICVBSOXBRXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52BrN5O5/c1-31-42(40(48-50(31)6)30-56-34-19-20-39(47)33(28-34)29-53)38-16-10-15-36-37(17-11-27-55-41-18-9-13-32-12-7-8-14-35(32)41)44(45(54)57-46(2,3)4)52(43(36)38)26-25-51-23-21-49(5)22-24-51/h7-10,12-16,18-20,28-29H,11,17,21-27,30H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 834.86 g/mol, XLogP of 8.87, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166155261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).