tert-butyl N-[3-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]carbamate

C27H34FN3O2 — CID 10138878

IUPACtert-butyl N-[3-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]carbamate
SMILESCc1ccc(NC(=O)OC(C)(C)C)cc1CCN1CCC(c2c[nH]c3ccc(F)cc23)CC1
InChIInChI=1S/C27H34FN3O2/c1-18-5-7-22(30-26(32)33-27(2,3)4)15-20(18)11-14-31-12-9-19(10-13-31)24-17-29-25-8-6-21(28)16-23(24)25/h5-8,15-17,19,29H,9-14H2,1-4H3,(H,30,32)
InChIKeyIZBRCDLKOKWQSE-UHFFFAOYSA-N
MW451.59 g/mol
LogP6.38
Rot. Bonds5

About tert-butyl N-[3-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]carbamate

tert-butyl N-[3-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]carbamate (PubChem CID 10138878) has the molecular formula C27H34FN3O2 and a molecular weight of 451.59 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]carbamate
PubChem CID10138878
Molecular FormulaC27H34FN3O2
Molecular Weight451.59 g/mol
Exact Mass451.26
IUPAC Nametert-butyl N-[3-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]carbamate
SMILESCc1ccc(NC(=O)OC(C)(C)C)cc1CCN1CCC(c2c[nH]c3ccc(F)cc23)CC1
InChIInChI=1S/C27H34FN3O2/c1-18-5-7-22(30-26(32)33-27(2,3)4)15-20(18)11-14-31-12-9-19(10-13-31)24-17-29-25-8-6-21(28)16-23(24)25/h5-8,15-17,19,29H,9-14H2,1-4H3,(H,30,32)
InChIKeyIZBRCDLKOKWQSE-UHFFFAOYSA-N
XLogP6.38
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]carbamate (CID 10138878) is tert-butyl N-[3-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]carbamate is Cc1ccc(NC(=O)OC(C)(C)C)cc1CCN1CCC(c2c[nH]c3ccc(F)cc23)CC1.
What is the InChIKey of tert-butyl N-[3-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]carbamate?
The InChIKey is IZBRCDLKOKWQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O2/c1-18-5-7-22(30-26(32)33-27(2,3)4)15-20(18)11-14-31-12-9-19(10-13-31)24-17-29-25-8-6-21(28)16-23(24)25/h5-8,15-17,19,29H,9-14H2,1-4H3,(H,30,32).
What are the key properties of tert-butyl N-[3-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]carbamate?
tert-butyl N-[3-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]carbamate has a molecular weight of 451.59 g/mol, XLogP of 6.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]carbamate is sourced from PubChem (CID 10138878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).