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

C23H28FN3O2 — CID 164585745

IUPACtert-butyl N-[(1S)-3-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)cyclohex-2-en-1-yl]-N-methylcarbamate
SMILESCc1[nH]c2c(C#N)cc(F)c(C3=C[C@@H](N(C)C(=O)OC(C)(C)C)CCC3)c2c1C
InChIInChI=1S/C23H28FN3O2/c1-13-14(2)26-21-16(12-25)11-18(24)20(19(13)21)15-8-7-9-17(10-15)27(6)22(28)29-23(3,4)5/h10-11,17,26H,7-9H2,1-6H3/t17-/m0/s1
InChIKeyYIBNYNDVSBCVFG-KRWDZBQOSA-N
MW397.49 g/mol
LogP5.60
Rot. Bonds2

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

tert-butyl N-[(1S)-3-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)cyclohex-2-en-1-yl]-N-methylcarbamate (PubChem CID 164585745) has the molecular formula C23H28FN3O2 and a molecular weight of 397.49 g/mol. Its IUPAC name is tert-butyl N-[(1S)-3-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)cyclohex-2-en-1-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-3-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)cyclohex-2-en-1-yl]-N-methylcarbamate
PubChem CID164585745
Molecular FormulaC23H28FN3O2
Molecular Weight397.49 g/mol
Exact Mass397.22
IUPAC Nametert-butyl N-[(1S)-3-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)cyclohex-2-en-1-yl]-N-methylcarbamate
SMILESCc1[nH]c2c(C#N)cc(F)c(C3=C[C@@H](N(C)C(=O)OC(C)(C)C)CCC3)c2c1C
InChIInChI=1S/C23H28FN3O2/c1-13-14(2)26-21-16(12-25)11-18(24)20(19(13)21)15-8-7-9-17(10-15)27(6)22(28)29-23(3,4)5/h10-11,17,26H,7-9H2,1-6H3/t17-/m0/s1
InChIKeyYIBNYNDVSBCVFG-KRWDZBQOSA-N
XLogP5.60
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.49
LogP ≤ 55.60
H-Bond Donors ≤ 51
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-2-en-1-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(1S)-3-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)cyclohex-2-en-1-yl]-N-methylcarbamate (CID 164585745) is tert-butyl N-[(1S)-3-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)cyclohex-2-en-1-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(1S)-3-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)cyclohex-2-en-1-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(1S)-3-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)cyclohex-2-en-1-yl]-N-methylcarbamate is Cc1[nH]c2c(C#N)cc(F)c(C3=C[C@@H](N(C)C(=O)OC(C)(C)C)CCC3)c2c1C.
What is the InChIKey of tert-butyl N-[(1S)-3-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)cyclohex-2-en-1-yl]-N-methylcarbamate?
The InChIKey is YIBNYNDVSBCVFG-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28FN3O2/c1-13-14(2)26-21-16(12-25)11-18(24)20(19(13)21)15-8-7-9-17(10-15)27(6)22(28)29-23(3,4)5/h10-11,17,26H,7-9H2,1-6H3/t17-/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-2-en-1-yl]-N-methylcarbamate?
tert-butyl N-[(1S)-3-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)cyclohex-2-en-1-yl]-N-methylcarbamate has a molecular weight of 397.49 g/mol, XLogP of 5.60, 2 rotatable bonds, 1 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-2-en-1-yl]-N-methylcarbamate is sourced from PubChem (CID 164585745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).