tert-butyl N-[(1S)-3-(5-cyano-7-fluoro-1,2,3,4-tetrahydrocyclopenta[b]indol-8-yl)cyclohex-3-en-1-yl]carbamate

C23H26FN3O2 — CID 156888384

IUPACtert-butyl N-[(1S)-3-(5-cyano-7-fluoro-1,2,3,4-tetrahydrocyclopenta[b]indol-8-yl)cyclohex-3-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCC=C(c2c(F)cc(C#N)c3[nH]c4c(c23)CCC4)C1
InChIInChI=1S/C23H26FN3O2/c1-23(2,3)29-22(28)26-15-7-4-6-13(10-15)19-17(24)11-14(12-25)21-20(19)16-8-5-9-18(16)27-21/h6,11,15,27H,4-5,7-10H2,1-3H3,(H,26,28)/t15-/m0/s1
InChIKeyAKXQQAZHIVDYQY-HNNXBMFYSA-N
MW395.48 g/mol
LogP5.13
Rot. Bonds2

About tert-butyl N-[(1S)-3-(5-cyano-7-fluoro-1,2,3,4-tetrahydrocyclopenta[b]indol-8-yl)cyclohex-3-en-1-yl]carbamate

tert-butyl N-[(1S)-3-(5-cyano-7-fluoro-1,2,3,4-tetrahydrocyclopenta[b]indol-8-yl)cyclohex-3-en-1-yl]carbamate (PubChem CID 156888384) has the molecular formula C23H26FN3O2 and a molecular weight of 395.48 g/mol. Its IUPAC name is tert-butyl N-[(1S)-3-(5-cyano-7-fluoro-1,2,3,4-tetrahydrocyclopenta[b]indol-8-yl)cyclohex-3-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-3-(5-cyano-7-fluoro-1,2,3,4-tetrahydrocyclopenta[b]indol-8-yl)cyclohex-3-en-1-yl]carbamate
PubChem CID156888384
Molecular FormulaC23H26FN3O2
Molecular Weight395.48 g/mol
Exact Mass395.20
IUPAC Nametert-butyl N-[(1S)-3-(5-cyano-7-fluoro-1,2,3,4-tetrahydrocyclopenta[b]indol-8-yl)cyclohex-3-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCC=C(c2c(F)cc(C#N)c3[nH]c4c(c23)CCC4)C1
InChIInChI=1S/C23H26FN3O2/c1-23(2,3)29-22(28)26-15-7-4-6-13(10-15)19-17(24)11-14(12-25)21-20(19)16-8-5-9-18(16)27-21/h6,11,15,27H,4-5,7-10H2,1-3H3,(H,26,28)/t15-/m0/s1
InChIKeyAKXQQAZHIVDYQY-HNNXBMFYSA-N
XLogP5.13
TPSA77.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.48
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-3-(5-cyano-7-fluoro-1,2,3,4-tetrahydrocyclopenta[b]indol-8-yl)cyclohex-3-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-3-(5-cyano-7-fluoro-1,2,3,4-tetrahydrocyclopenta[b]indol-8-yl)cyclohex-3-en-1-yl]carbamate (CID 156888384) is tert-butyl N-[(1S)-3-(5-cyano-7-fluoro-1,2,3,4-tetrahydrocyclopenta[b]indol-8-yl)cyclohex-3-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-3-(5-cyano-7-fluoro-1,2,3,4-tetrahydrocyclopenta[b]indol-8-yl)cyclohex-3-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-3-(5-cyano-7-fluoro-1,2,3,4-tetrahydrocyclopenta[b]indol-8-yl)cyclohex-3-en-1-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCC=C(c2c(F)cc(C#N)c3[nH]c4c(c23)CCC4)C1.
What is the InChIKey of tert-butyl N-[(1S)-3-(5-cyano-7-fluoro-1,2,3,4-tetrahydrocyclopenta[b]indol-8-yl)cyclohex-3-en-1-yl]carbamate?
The InChIKey is AKXQQAZHIVDYQY-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H26FN3O2/c1-23(2,3)29-22(28)26-15-7-4-6-13(10-15)19-17(24)11-14(12-25)21-20(19)16-8-5-9-18(16)27-21/h6,11,15,27H,4-5,7-10H2,1-3H3,(H,26,28)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-3-(5-cyano-7-fluoro-1,2,3,4-tetrahydrocyclopenta[b]indol-8-yl)cyclohex-3-en-1-yl]carbamate?
tert-butyl N-[(1S)-3-(5-cyano-7-fluoro-1,2,3,4-tetrahydrocyclopenta[b]indol-8-yl)cyclohex-3-en-1-yl]carbamate has a molecular weight of 395.48 g/mol, XLogP of 5.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-3-(5-cyano-7-fluoro-1,2,3,4-tetrahydrocyclopenta[b]indol-8-yl)cyclohex-3-en-1-yl]carbamate is sourced from PubChem (CID 156888384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).