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

C22H26FN3O2 — CID 164585693

IUPACtert-butyl N-[(1S)-3-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)cyclohex-3-en-1-yl]carbamate
SMILESCc1[nH]c2c(C#N)cc(F)c(C3=CCC[C@H](NC(=O)OC(C)(C)C)C3)c2c1C
InChIInChI=1S/C22H26FN3O2/c1-12-13(2)25-20-15(11-24)10-17(23)19(18(12)20)14-7-6-8-16(9-14)26-21(27)28-22(3,4)5/h7,10,16,25H,6,8-9H2,1-5H3,(H,26,27)/t16-/m0/s1
InChIKeyYOTFKMWWRCJJMW-INIZCTEOSA-N
MW383.47 g/mol
LogP5.26
Rot. Bonds2

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

tert-butyl N-[(1S)-3-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)cyclohex-3-en-1-yl]carbamate (PubChem CID 164585693) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is tert-butyl N-[(1S)-3-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)cyclohex-3-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-3-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)cyclohex-3-en-1-yl]carbamate
PubChem CID164585693
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Nametert-butyl N-[(1S)-3-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)cyclohex-3-en-1-yl]carbamate
SMILESCc1[nH]c2c(C#N)cc(F)c(C3=CCC[C@H](NC(=O)OC(C)(C)C)C3)c2c1C
InChIInChI=1S/C22H26FN3O2/c1-12-13(2)25-20-15(11-24)10-17(23)19(18(12)20)14-7-6-8-16(9-14)26-21(27)28-22(3,4)5/h7,10,16,25H,6,8-9H2,1-5H3,(H,26,27)/t16-/m0/s1
InChIKeyYOTFKMWWRCJJMW-INIZCTEOSA-N
XLogP5.26
TPSA77.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.47
LogP ≤ 55.26
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-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)cyclohex-3-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-3-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)cyclohex-3-en-1-yl]carbamate (CID 164585693) is tert-butyl N-[(1S)-3-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)cyclohex-3-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-3-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)cyclohex-3-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-3-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)cyclohex-3-en-1-yl]carbamate is Cc1[nH]c2c(C#N)cc(F)c(C3=CCC[C@H](NC(=O)OC(C)(C)C)C3)c2c1C.
What is the InChIKey of tert-butyl N-[(1S)-3-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)cyclohex-3-en-1-yl]carbamate?
The InChIKey is YOTFKMWWRCJJMW-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26FN3O2/c1-12-13(2)25-20-15(11-24)10-17(23)19(18(12)20)14-7-6-8-16(9-14)26-21(27)28-22(3,4)5/h7,10,16,25H,6,8-9H2,1-5H3,(H,26,27)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-3-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)cyclohex-3-en-1-yl]carbamate?
tert-butyl N-[(1S)-3-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)cyclohex-3-en-1-yl]carbamate has a molecular weight of 383.47 g/mol, XLogP of 5.26, 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-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)cyclohex-3-en-1-yl]carbamate is sourced from PubChem (CID 164585693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).