benzyl 3-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]piperidine-1-carboxylate

C36H39FN4O3 — CID 170132499

IUPACbenzyl 3-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC(CCCc2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)C1
InChIInChI=1S/C36H39FN4O3/c37-29-11-13-30(14-12-29)41-34-20-28-22-38-39-33(28)21-32(34)31(35(41)27-15-18-43-19-16-27)10-4-8-25-9-5-17-40(23-25)36(42)44-24-26-6-2-1-3-7-26/h1-3,6-7,11-14,20-22,25,27H,4-5,8-10,15-19,23-24H2,(H,38,39)
InChIKeyYQUAUOGLRFUWRY-UHFFFAOYSA-N
MW594.73 g/mol
LogP7.91
Rot. Bonds8

About benzyl 3-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]piperidine-1-carboxylate

benzyl 3-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]piperidine-1-carboxylate (PubChem CID 170132499) has the molecular formula C36H39FN4O3 and a molecular weight of 594.73 g/mol. Its IUPAC name is benzyl 3-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]piperidine-1-carboxylate
PubChem CID170132499
Molecular FormulaC36H39FN4O3
Molecular Weight594.73 g/mol
Exact Mass594.30
IUPAC Namebenzyl 3-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC(CCCc2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)C1
InChIInChI=1S/C36H39FN4O3/c37-29-11-13-30(14-12-29)41-34-20-28-22-38-39-33(28)21-32(34)31(35(41)27-15-18-43-19-16-27)10-4-8-25-9-5-17-40(23-25)36(42)44-24-26-6-2-1-3-7-26/h1-3,6-7,11-14,20-22,25,27H,4-5,8-10,15-19,23-24H2,(H,38,39)
InChIKeyYQUAUOGLRFUWRY-UHFFFAOYSA-N
XLogP7.91
TPSA72.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.73
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 3-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]piperidine-1-carboxylate (CID 170132499) is benzyl 3-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 3-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCCC(CCCc2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)C1.
What is the InChIKey of benzyl 3-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]piperidine-1-carboxylate?
The InChIKey is YQUAUOGLRFUWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FN4O3/c37-29-11-13-30(14-12-29)41-34-20-28-22-38-39-33(28)21-32(34)31(35(41)27-15-18-43-19-16-27)10-4-8-25-9-5-17-40(23-25)36(42)44-24-26-6-2-1-3-7-26/h1-3,6-7,11-14,20-22,25,27H,4-5,8-10,15-19,23-24H2,(H,38,39).
What are the key properties of benzyl 3-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]piperidine-1-carboxylate?
benzyl 3-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]piperidine-1-carboxylate has a molecular weight of 594.73 g/mol, XLogP of 7.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 170132499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).