tert-butyl N-[4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]carbamate

C39H57BFN3O5 — CID 91057962

IUPACtert-butyl N-[4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]carbamate
SMILESCOCCCn1c(C2CCCN(CCC(Cc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)NC(=O)OC(C)(C)C)C2)c(C)c2cccc(F)c21
InChIInChI=1S/C39H57BFN3O5/c1-27-32-14-10-15-33(41)35(32)44(22-12-24-46-9)34(27)29-13-11-21-43(26-29)23-20-31(42-36(45)47-37(2,3)4)25-28-16-18-30(19-17-28)40-48-38(5,6)39(7,8)49-40/h10,14-19,29,31H,11-13,20-26H2,1-9H3,(H,42,45)
InChIKeyVXNBZXYQLOOGFX-UHFFFAOYSA-N
MW677.71 g/mol
LogP7.13
Rot. Bonds12

About tert-butyl N-[4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]carbamate

tert-butyl N-[4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]carbamate (PubChem CID 91057962) has the molecular formula C39H57BFN3O5 and a molecular weight of 677.71 g/mol. Its IUPAC name is tert-butyl N-[4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]carbamate
PubChem CID91057962
Molecular FormulaC39H57BFN3O5
Molecular Weight677.71 g/mol
Exact Mass677.44
IUPAC Nametert-butyl N-[4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]carbamate
SMILESCOCCCn1c(C2CCCN(CCC(Cc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)NC(=O)OC(C)(C)C)C2)c(C)c2cccc(F)c21
InChIInChI=1S/C39H57BFN3O5/c1-27-32-14-10-15-33(41)35(32)44(22-12-24-46-9)34(27)29-13-11-21-43(26-29)23-20-31(42-36(45)47-37(2,3)4)25-28-16-18-30(19-17-28)40-48-38(5,6)39(7,8)49-40/h10,14-19,29,31H,11-13,20-26H2,1-9H3,(H,42,45)
InChIKeyVXNBZXYQLOOGFX-UHFFFAOYSA-N
XLogP7.13
TPSA74.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.71
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]carbamate (CID 91057962) is tert-butyl N-[4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]carbamate is COCCCn1c(C2CCCN(CCC(Cc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)NC(=O)OC(C)(C)C)C2)c(C)c2cccc(F)c21.
What is the InChIKey of tert-butyl N-[4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]carbamate?
The InChIKey is VXNBZXYQLOOGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H57BFN3O5/c1-27-32-14-10-15-33(41)35(32)44(22-12-24-46-9)34(27)29-13-11-21-43(26-29)23-20-31(42-36(45)47-37(2,3)4)25-28-16-18-30(19-17-28)40-48-38(5,6)39(7,8)49-40/h10,14-19,29,31H,11-13,20-26H2,1-9H3,(H,42,45).
What are the key properties of tert-butyl N-[4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]carbamate?
tert-butyl N-[4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]carbamate has a molecular weight of 677.71 g/mol, XLogP of 7.13, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]carbamate is sourced from PubChem (CID 91057962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).