tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate

C32H33ClFN3O3 — CID 166152066

IUPACtert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate
SMILESCc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cccc4cc(F)ccc34)c(C(=O)OC(C)(C)C)[nH]c12
InChIInChI=1S/C32H33ClFN3O3/c1-18-27(19(2)37(6)36-18)28-25(33)15-14-24-23(30(35-29(24)28)31(38)40-32(3,4)5)10-8-16-39-26-11-7-9-20-17-21(34)12-13-22(20)26/h7,9,11-15,17,35H,8,10,16H2,1-6H3
InChIKeyBQVFWAFFTJIULD-UHFFFAOYSA-N
MW562.09 g/mol
LogP8.10
Rot. Bonds7

About tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate

tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate (PubChem CID 166152066) has the molecular formula C32H33ClFN3O3 and a molecular weight of 562.09 g/mol. Its IUPAC name is tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate
PubChem CID166152066
Molecular FormulaC32H33ClFN3O3
Molecular Weight562.09 g/mol
Exact Mass561.22
IUPAC Nametert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate
SMILESCc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cccc4cc(F)ccc34)c(C(=O)OC(C)(C)C)[nH]c12
InChIInChI=1S/C32H33ClFN3O3/c1-18-27(19(2)37(6)36-18)28-25(33)15-14-24-23(30(35-29(24)28)31(38)40-32(3,4)5)10-8-16-39-26-11-7-9-20-17-21(34)12-13-22(20)26/h7,9,11-15,17,35H,8,10,16H2,1-6H3
InChIKeyBQVFWAFFTJIULD-UHFFFAOYSA-N
XLogP8.10
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.09
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', '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 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate?
The IUPAC name of tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate (CID 166152066) is tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate.
What is the SMILES notation for tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate?
The canonical SMILES for tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate is Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cccc4cc(F)ccc34)c(C(=O)OC(C)(C)C)[nH]c12.
What is the InChIKey of tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate?
The InChIKey is BQVFWAFFTJIULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClFN3O3/c1-18-27(19(2)37(6)36-18)28-25(33)15-14-24-23(30(35-29(24)28)31(38)40-32(3,4)5)10-8-16-39-26-11-7-9-20-17-21(34)12-13-22(20)26/h7,9,11-15,17,35H,8,10,16H2,1-6H3.
What are the key properties of tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate?
tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate has a molecular weight of 562.09 g/mol, XLogP of 8.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate is sourced from PubChem (CID 166152066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).