ethyl 7-[1,3-dimethyl-5-[(4-piperazin-1-ylphenoxy)methyl]pyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate

C46H54N6O5 — CID 118734955

IUPACethyl 7-[1,3-dimethyl-5-[(4-piperazin-1-ylphenoxy)methyl]pyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
SMILESCCOC(=O)c1c(CCCOc2cccc3ccccc23)c2cccc(-c3c(C)nn(C)c3COc3ccc(N4CCNCC4)cc3)c2n1CCN1CCOCC1
InChIInChI=1S/C46H54N6O5/c1-4-55-46(53)45-39(15-9-29-56-42-16-7-11-34-10-5-6-12-37(34)42)38-13-8-14-40(44(38)52(45)26-25-50-27-30-54-31-28-50)43-33(2)48-49(3)41(43)32-57-36-19-17-35(18-20-36)51-23-21-47-22-24-51/h5-8,10-14,16-20,47H,4,9,15,21-32H2,1-3H3
InChIKeyROIUCPMHEWDTOL-UHFFFAOYSA-N
MW770.98 g/mol
LogP7.01
Rot. Bonds15

About ethyl 7-[1,3-dimethyl-5-[(4-piperazin-1-ylphenoxy)methyl]pyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate

ethyl 7-[1,3-dimethyl-5-[(4-piperazin-1-ylphenoxy)methyl]pyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate (PubChem CID 118734955) has the molecular formula C46H54N6O5 and a molecular weight of 770.98 g/mol. Its IUPAC name is ethyl 7-[1,3-dimethyl-5-[(4-piperazin-1-ylphenoxy)methyl]pyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-[1,3-dimethyl-5-[(4-piperazin-1-ylphenoxy)methyl]pyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
PubChem CID118734955
Molecular FormulaC46H54N6O5
Molecular Weight770.98 g/mol
Exact Mass770.42
IUPAC Nameethyl 7-[1,3-dimethyl-5-[(4-piperazin-1-ylphenoxy)methyl]pyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
SMILESCCOC(=O)c1c(CCCOc2cccc3ccccc23)c2cccc(-c3c(C)nn(C)c3COc3ccc(N4CCNCC4)cc3)c2n1CCN1CCOCC1
InChIInChI=1S/C46H54N6O5/c1-4-55-46(53)45-39(15-9-29-56-42-16-7-11-34-10-5-6-12-37(34)42)38-13-8-14-40(44(38)52(45)26-25-50-27-30-54-31-28-50)43-33(2)48-49(3)41(43)32-57-36-19-17-35(18-20-36)51-23-21-47-22-24-51/h5-8,10-14,16-20,47H,4,9,15,21-32H2,1-3H3
InChIKeyROIUCPMHEWDTOL-UHFFFAOYSA-N
XLogP7.01
TPSA95.25 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500770.98
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 7-[1,3-dimethyl-5-[(4-piperazin-1-ylphenoxy)methyl]pyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[1,3-dimethyl-5-[(4-piperazin-1-ylphenoxy)methyl]pyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate?
The IUPAC name of ethyl 7-[1,3-dimethyl-5-[(4-piperazin-1-ylphenoxy)methyl]pyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate (CID 118734955) is ethyl 7-[1,3-dimethyl-5-[(4-piperazin-1-ylphenoxy)methyl]pyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate.
What is the SMILES notation for ethyl 7-[1,3-dimethyl-5-[(4-piperazin-1-ylphenoxy)methyl]pyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate?
The canonical SMILES for ethyl 7-[1,3-dimethyl-5-[(4-piperazin-1-ylphenoxy)methyl]pyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate is CCOC(=O)c1c(CCCOc2cccc3ccccc23)c2cccc(-c3c(C)nn(C)c3COc3ccc(N4CCNCC4)cc3)c2n1CCN1CCOCC1.
What is the InChIKey of ethyl 7-[1,3-dimethyl-5-[(4-piperazin-1-ylphenoxy)methyl]pyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate?
The InChIKey is ROIUCPMHEWDTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54N6O5/c1-4-55-46(53)45-39(15-9-29-56-42-16-7-11-34-10-5-6-12-37(34)42)38-13-8-14-40(44(38)52(45)26-25-50-27-30-54-31-28-50)43-33(2)48-49(3)41(43)32-57-36-19-17-35(18-20-36)51-23-21-47-22-24-51/h5-8,10-14,16-20,47H,4,9,15,21-32H2,1-3H3.
What are the key properties of ethyl 7-[1,3-dimethyl-5-[(4-piperazin-1-ylphenoxy)methyl]pyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate?
ethyl 7-[1,3-dimethyl-5-[(4-piperazin-1-ylphenoxy)methyl]pyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate has a molecular weight of 770.98 g/mol, XLogP of 7.01, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[1,3-dimethyl-5-[(4-piperazin-1-ylphenoxy)methyl]pyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate is sourced from PubChem (CID 118734955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).