ethyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[4-(2-oxopiperazin-1-yl)piperidin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate

C41H48ClFN6O4 — CID 166152461

IUPACethyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[4-(2-oxopiperazin-1-yl)piperidin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
SMILESCCOC(=O)c1c(CCCOc2cccc3cc(F)ccc23)c2ccc(Cl)c(-c3c(C)nn(C)c3C)c2n1CCN1CCC(N2CCNCC2=O)CC1
InChIInChI=1S/C41H48ClFN6O4/c1-5-52-41(51)40-32(9-7-23-53-35-10-6-8-28-24-29(43)11-12-31(28)35)33-13-14-34(42)38(37-26(2)45-46(4)27(37)3)39(33)49(40)22-21-47-18-15-30(16-19-47)48-20-17-44-25-36(48)50/h6,8,10-14,24,30,44H,5,7,9,15-23,25H2,1-4H3
InChIKeyFVIJFFQDBIYXHV-UHFFFAOYSA-N
MW743.32 g/mol
LogP6.69
Rot. Bonds12

About ethyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[4-(2-oxopiperazin-1-yl)piperidin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate

ethyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[4-(2-oxopiperazin-1-yl)piperidin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate (PubChem CID 166152461) has the molecular formula C41H48ClFN6O4 and a molecular weight of 743.32 g/mol. Its IUPAC name is ethyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[4-(2-oxopiperazin-1-yl)piperidin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[4-(2-oxopiperazin-1-yl)piperidin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
PubChem CID166152461
Molecular FormulaC41H48ClFN6O4
Molecular Weight743.32 g/mol
Exact Mass742.34
IUPAC Nameethyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[4-(2-oxopiperazin-1-yl)piperidin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
SMILESCCOC(=O)c1c(CCCOc2cccc3cc(F)ccc23)c2ccc(Cl)c(-c3c(C)nn(C)c3C)c2n1CCN1CCC(N2CCNCC2=O)CC1
InChIInChI=1S/C41H48ClFN6O4/c1-5-52-41(51)40-32(9-7-23-53-35-10-6-8-28-24-29(43)11-12-31(28)35)33-13-14-34(42)38(37-26(2)45-46(4)27(37)3)39(33)49(40)22-21-47-18-15-30(16-19-47)48-20-17-44-25-36(48)50/h6,8,10-14,24,30,44H,5,7,9,15-23,25H2,1-4H3
InChIKeyFVIJFFQDBIYXHV-UHFFFAOYSA-N
XLogP6.69
TPSA93.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.32
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[4-(2-oxopiperazin-1-yl)piperidin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[4-(2-oxopiperazin-1-yl)piperidin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?
The IUPAC name of ethyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[4-(2-oxopiperazin-1-yl)piperidin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate (CID 166152461) is ethyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[4-(2-oxopiperazin-1-yl)piperidin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate.
What is the SMILES notation for ethyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[4-(2-oxopiperazin-1-yl)piperidin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?
The canonical SMILES for ethyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[4-(2-oxopiperazin-1-yl)piperidin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate is CCOC(=O)c1c(CCCOc2cccc3cc(F)ccc23)c2ccc(Cl)c(-c3c(C)nn(C)c3C)c2n1CCN1CCC(N2CCNCC2=O)CC1.
What is the InChIKey of ethyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[4-(2-oxopiperazin-1-yl)piperidin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?
The InChIKey is FVIJFFQDBIYXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48ClFN6O4/c1-5-52-41(51)40-32(9-7-23-53-35-10-6-8-28-24-29(43)11-12-31(28)35)33-13-14-34(42)38(37-26(2)45-46(4)27(37)3)39(33)49(40)22-21-47-18-15-30(16-19-47)48-20-17-44-25-36(48)50/h6,8,10-14,24,30,44H,5,7,9,15-23,25H2,1-4H3.
What are the key properties of ethyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[4-(2-oxopiperazin-1-yl)piperidin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?
ethyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[4-(2-oxopiperazin-1-yl)piperidin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate has a molecular weight of 743.32 g/mol, XLogP of 6.69, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[4-(2-oxopiperazin-1-yl)piperidin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate is sourced from PubChem (CID 166152461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).