tert-butyl 5-[7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C38H44FN5O4 — CID 176811292

IUPACtert-butyl 5-[7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCc1nc(C)ccc1-c1cc(C(=O)N2CCN(c3ccc(F)cc3OC)CC2)cc2cc(C3=CCCN(C(=O)OC(C)(C)C)C3)[nH]c12
InChIInChI=1S/C38H44FN5O4/c1-7-31-29(12-10-24(2)40-31)30-20-27(36(45)43-17-15-42(16-18-43)33-13-11-28(39)22-34(33)47-6)19-26-21-32(41-35(26)30)25-9-8-14-44(23-25)37(46)48-38(3,4)5/h9-13,19-22,41H,7-8,14-18,23H2,1-6H3
InChIKeyXSEBKFVZKXYQSU-UHFFFAOYSA-N
MW653.80 g/mol
LogP7.24
Rot. Bonds6

About tert-butyl 5-[7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-[7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 176811292) has the molecular formula C38H44FN5O4 and a molecular weight of 653.80 g/mol. Its IUPAC name is tert-butyl 5-[7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID176811292
Molecular FormulaC38H44FN5O4
Molecular Weight653.80 g/mol
Exact Mass653.34
IUPAC Nametert-butyl 5-[7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCc1nc(C)ccc1-c1cc(C(=O)N2CCN(c3ccc(F)cc3OC)CC2)cc2cc(C3=CCCN(C(=O)OC(C)(C)C)C3)[nH]c12
InChIInChI=1S/C38H44FN5O4/c1-7-31-29(12-10-24(2)40-31)30-20-27(36(45)43-17-15-42(16-18-43)33-13-11-28(39)22-34(33)47-6)19-26-21-32(41-35(26)30)25-9-8-14-44(23-25)37(46)48-38(3,4)5/h9-13,19-22,41H,7-8,14-18,23H2,1-6H3
InChIKeyXSEBKFVZKXYQSU-UHFFFAOYSA-N
XLogP7.24
TPSA91.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.80
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 5-[7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 176811292) is tert-butyl 5-[7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CCc1nc(C)ccc1-c1cc(C(=O)N2CCN(c3ccc(F)cc3OC)CC2)cc2cc(C3=CCCN(C(=O)OC(C)(C)C)C3)[nH]c12.
What is the InChIKey of tert-butyl 5-[7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is XSEBKFVZKXYQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44FN5O4/c1-7-31-29(12-10-24(2)40-31)30-20-27(36(45)43-17-15-42(16-18-43)33-13-11-28(39)22-34(33)47-6)19-26-21-32(41-35(26)30)25-9-8-14-44(23-25)37(46)48-38(3,4)5/h9-13,19-22,41H,7-8,14-18,23H2,1-6H3.
What are the key properties of tert-butyl 5-[7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-[7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 653.80 g/mol, XLogP of 7.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 176811292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).