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[(1S)-3-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)cyclopent-3-en-1-yl] N-tert-butylcarbamate

C21H24FN3O2 — CID 175520332

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[(1S)-3-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)cyclopent-3-en-1-yl] N-tert-butylcarbamate
SMILESCc1[nH]c2c(C#N)cc(F)c(C3=CC[C@H](OC(=O)NC(C)(C)C)C3)c2c1C
InChIInChI=1S/C21H24FN3O2/c1-11-12(2)24-19-14(10-23)9-16(22)18(17(11)19)13-6-7-15(8-13)27-20(26)25-21(3,4)5/h6,9,15,24H,7-8H2,1-5H3,(H,25,26)/t15-/m0/s1
InChIKeyXDZLYDYZJWMAEI-HNNXBMFYSA-N
MW369.44 g/mol
LogP4.87
Rot. Bonds2

About [(1S)-3-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)cyclopent-3-en-1-yl] N-tert-butylcarbamate

[(1S)-3-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)cyclopent-3-en-1-yl] N-tert-butylcarbamate (PubChem CID 175520332) has the molecular formula C21H24FN3O2 and a molecular weight of 369.44 g/mol. Its IUPAC name is [(1S)-3-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)cyclopent-3-en-1-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(1S)-3-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)cyclopent-3-en-1-yl] N-tert-butylcarbamate
PubChem CID175520332
Molecular FormulaC21H24FN3O2
Molecular Weight369.44 g/mol
Exact Mass369.19
IUPAC Name[(1S)-3-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)cyclopent-3-en-1-yl] N-tert-butylcarbamate
SMILESCc1[nH]c2c(C#N)cc(F)c(C3=CC[C@H](OC(=O)NC(C)(C)C)C3)c2c1C
InChIInChI=1S/C21H24FN3O2/c1-11-12(2)24-19-14(10-23)9-16(22)18(17(11)19)13-6-7-15(8-13)27-20(26)25-21(3,4)5/h6,9,15,24H,7-8H2,1-5H3,(H,25,26)/t15-/m0/s1
InChIKeyXDZLYDYZJWMAEI-HNNXBMFYSA-N
XLogP4.87
TPSA77.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S)-3-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)cyclopent-3-en-1-yl] N-tert-butylcarbamate?
The IUPAC name of [(1S)-3-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)cyclopent-3-en-1-yl] N-tert-butylcarbamate (CID 175520332) is [(1S)-3-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)cyclopent-3-en-1-yl] N-tert-butylcarbamate.
What is the SMILES notation for [(1S)-3-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)cyclopent-3-en-1-yl] N-tert-butylcarbamate?
The canonical SMILES for [(1S)-3-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)cyclopent-3-en-1-yl] N-tert-butylcarbamate is Cc1[nH]c2c(C#N)cc(F)c(C3=CC[C@H](OC(=O)NC(C)(C)C)C3)c2c1C.
What is the InChIKey of [(1S)-3-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)cyclopent-3-en-1-yl] N-tert-butylcarbamate?
The InChIKey is XDZLYDYZJWMAEI-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24FN3O2/c1-11-12(2)24-19-14(10-23)9-16(22)18(17(11)19)13-6-7-15(8-13)27-20(26)25-21(3,4)5/h6,9,15,24H,7-8H2,1-5H3,(H,25,26)/t15-/m0/s1.
What are the key properties of [(1S)-3-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)cyclopent-3-en-1-yl] N-tert-butylcarbamate?
[(1S)-3-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)cyclopent-3-en-1-yl] N-tert-butylcarbamate has a molecular weight of 369.44 g/mol, XLogP of 4.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)cyclopent-3-en-1-yl] N-tert-butylcarbamate is sourced from PubChem (CID 175520332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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