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

C36H40FN5O5 — CID 176811173

IUPACtert-butyl 5-[5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-7-(2-methoxyphenyl)-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOc1ccccc1-c1cc(C(=O)N2CCN(c3ncc(F)cc3OC)CC2)cc2cc(C3=CCCN(C(=O)OC(C)(C)C)C3)[nH]c12
InChIInChI=1S/C36H40FN5O5/c1-36(2,3)47-35(44)42-12-8-9-23(22-42)29-19-24-17-25(18-28(32(24)39-29)27-10-6-7-11-30(27)45-4)34(43)41-15-13-40(14-16-41)33-31(46-5)20-26(37)21-38-33/h6-7,9-11,17-21,39H,8,12-16,22H2,1-5H3
InChIKeyMIFDYYLTFSOXKZ-UHFFFAOYSA-N
MW641.74 g/mol
LogP6.37
Rot. Bonds6

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

tert-butyl 5-[5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-7-(2-methoxyphenyl)-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 176811173) has the molecular formula C36H40FN5O5 and a molecular weight of 641.74 g/mol. Its IUPAC name is tert-butyl 5-[5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-7-(2-methoxyphenyl)-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-7-(2-methoxyphenyl)-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID176811173
Molecular FormulaC36H40FN5O5
Molecular Weight641.74 g/mol
Exact Mass641.30
IUPAC Nametert-butyl 5-[5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-7-(2-methoxyphenyl)-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOc1ccccc1-c1cc(C(=O)N2CCN(c3ncc(F)cc3OC)CC2)cc2cc(C3=CCCN(C(=O)OC(C)(C)C)C3)[nH]c12
InChIInChI=1S/C36H40FN5O5/c1-36(2,3)47-35(44)42-12-8-9-23(22-42)29-19-24-17-25(18-28(32(24)39-29)27-10-6-7-11-30(27)45-4)34(43)41-15-13-40(14-16-41)33-31(46-5)20-26(37)21-38-33/h6-7,9-11,17-21,39H,8,12-16,22H2,1-5H3
InChIKeyMIFDYYLTFSOXKZ-UHFFFAOYSA-N
XLogP6.37
TPSA100.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.74
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 5-[5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-7-(2-methoxyphenyl)-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-[5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-7-(2-methoxyphenyl)-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-7-(2-methoxyphenyl)-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 176811173) is tert-butyl 5-[5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-7-(2-methoxyphenyl)-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-7-(2-methoxyphenyl)-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-7-(2-methoxyphenyl)-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is COc1ccccc1-c1cc(C(=O)N2CCN(c3ncc(F)cc3OC)CC2)cc2cc(C3=CCCN(C(=O)OC(C)(C)C)C3)[nH]c12.
What is the InChIKey of tert-butyl 5-[5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-7-(2-methoxyphenyl)-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is MIFDYYLTFSOXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40FN5O5/c1-36(2,3)47-35(44)42-12-8-9-23(22-42)29-19-24-17-25(18-28(32(24)39-29)27-10-6-7-11-30(27)45-4)34(43)41-15-13-40(14-16-41)33-31(46-5)20-26(37)21-38-33/h6-7,9-11,17-21,39H,8,12-16,22H2,1-5H3.
What are the key properties of tert-butyl 5-[5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-7-(2-methoxyphenyl)-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-[5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-7-(2-methoxyphenyl)-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 641.74 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-7-(2-methoxyphenyl)-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 176811173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).