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

C41H45ClF4N6O4 — CID 171108075

IUPAC(2,2,2-trifluoroacetyl) 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-(4-piperazin-1-ylpiperidin-1-yl)ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
SMILESCc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cccc4cc(F)ccc34)c(C(=O)OC(=O)C(F)(F)F)n(CCN3CCC(N4CCNCC4)CC3)c12
InChIInChI=1S/C41H45ClF4N6O4/c1-25-35(26(2)49(3)48-25)36-33(42)12-11-32-31(7-5-23-55-34-8-4-6-27-24-28(43)9-10-30(27)34)38(39(53)56-40(54)41(44,45)46)52(37(32)36)22-21-50-17-13-29(14-18-50)51-19-15-47-16-20-51/h4,6,8-12,24,29,47H,5,7,13-23H2,1-3H3
InChIKeyPKODEZMIPMFIPR-UHFFFAOYSA-N
MW797.29 g/mol
LogP7.23
Rot. Bonds11

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

(2,2,2-trifluoroacetyl) 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-(4-piperazin-1-ylpiperidin-1-yl)ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate (PubChem CID 171108075) has the molecular formula C41H45ClF4N6O4 and a molecular weight of 797.29 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-(4-piperazin-1-ylpiperidin-1-yl)ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-(4-piperazin-1-ylpiperidin-1-yl)ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
PubChem CID171108075
Molecular FormulaC41H45ClF4N6O4
Molecular Weight797.29 g/mol
Exact Mass796.31
IUPAC Name(2,2,2-trifluoroacetyl) 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-(4-piperazin-1-ylpiperidin-1-yl)ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
SMILESCc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cccc4cc(F)ccc34)c(C(=O)OC(=O)C(F)(F)F)n(CCN3CCC(N4CCNCC4)CC3)c12
InChIInChI=1S/C41H45ClF4N6O4/c1-25-35(26(2)49(3)48-25)36-33(42)12-11-32-31(7-5-23-55-34-8-4-6-27-24-28(43)9-10-30(27)34)38(39(53)56-40(54)41(44,45)46)52(37(32)36)22-21-50-17-13-29(14-18-50)51-19-15-47-16-20-51/h4,6,8-12,24,29,47H,5,7,13-23H2,1-3H3
InChIKeyPKODEZMIPMFIPR-UHFFFAOYSA-N
XLogP7.23
TPSA93.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.29
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-(4-piperazin-1-ylpiperidin-1-yl)ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-(4-piperazin-1-ylpiperidin-1-yl)ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate (CID 171108075) is (2,2,2-trifluoroacetyl) 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-(4-piperazin-1-ylpiperidin-1-yl)ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-(4-piperazin-1-ylpiperidin-1-yl)ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-(4-piperazin-1-ylpiperidin-1-yl)ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate is Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cccc4cc(F)ccc34)c(C(=O)OC(=O)C(F)(F)F)n(CCN3CCC(N4CCNCC4)CC3)c12.
What is the InChIKey of (2,2,2-trifluoroacetyl) 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-(4-piperazin-1-ylpiperidin-1-yl)ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?
The InChIKey is PKODEZMIPMFIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45ClF4N6O4/c1-25-35(26(2)49(3)48-25)36-33(42)12-11-32-31(7-5-23-55-34-8-4-6-27-24-28(43)9-10-30(27)34)38(39(53)56-40(54)41(44,45)46)52(37(32)36)22-21-50-17-13-29(14-18-50)51-19-15-47-16-20-51/h4,6,8-12,24,29,47H,5,7,13-23H2,1-3H3.
What are the key properties of (2,2,2-trifluoroacetyl) 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-(4-piperazin-1-ylpiperidin-1-yl)ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?
(2,2,2-trifluoroacetyl) 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-(4-piperazin-1-ylpiperidin-1-yl)ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate has a molecular weight of 797.29 g/mol, XLogP of 7.23, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-(4-piperazin-1-ylpiperidin-1-yl)ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate is sourced from PubChem (CID 171108075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).