tert-butyl N-[3-(7-carbamoyl-5-fluoro-2-methyl-1H-indol-4-yl)cyclohex-2-en-1-yl]carbamate

C21H26FN3O3 — CID 164585827

IUPACtert-butyl N-[3-(7-carbamoyl-5-fluoro-2-methyl-1H-indol-4-yl)cyclohex-2-en-1-yl]carbamate
SMILESCc1cc2c(C3=CC(NC(=O)OC(C)(C)C)CCC3)c(F)cc(C(N)=O)c2[nH]1
InChIInChI=1S/C21H26FN3O3/c1-11-8-14-17(16(22)10-15(19(23)26)18(14)24-11)12-6-5-7-13(9-12)25-20(27)28-21(2,3)4/h8-10,13,24H,5-7H2,1-4H3,(H2,23,26)(H,25,27)
InChIKeyKOWAAFPSMZGCEI-UHFFFAOYSA-N
MW387.46 g/mol
LogP4.17
Rot. Bonds3

About tert-butyl N-[3-(7-carbamoyl-5-fluoro-2-methyl-1H-indol-4-yl)cyclohex-2-en-1-yl]carbamate

tert-butyl N-[3-(7-carbamoyl-5-fluoro-2-methyl-1H-indol-4-yl)cyclohex-2-en-1-yl]carbamate (PubChem CID 164585827) has the molecular formula C21H26FN3O3 and a molecular weight of 387.46 g/mol. Its IUPAC name is tert-butyl N-[3-(7-carbamoyl-5-fluoro-2-methyl-1H-indol-4-yl)cyclohex-2-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(7-carbamoyl-5-fluoro-2-methyl-1H-indol-4-yl)cyclohex-2-en-1-yl]carbamate
PubChem CID164585827
Molecular FormulaC21H26FN3O3
Molecular Weight387.46 g/mol
Exact Mass387.20
IUPAC Nametert-butyl N-[3-(7-carbamoyl-5-fluoro-2-methyl-1H-indol-4-yl)cyclohex-2-en-1-yl]carbamate
SMILESCc1cc2c(C3=CC(NC(=O)OC(C)(C)C)CCC3)c(F)cc(C(N)=O)c2[nH]1
InChIInChI=1S/C21H26FN3O3/c1-11-8-14-17(16(22)10-15(19(23)26)18(14)24-11)12-6-5-7-13(9-12)25-20(27)28-21(2,3)4/h8-10,13,24H,5-7H2,1-4H3,(H2,23,26)(H,25,27)
InChIKeyKOWAAFPSMZGCEI-UHFFFAOYSA-N
XLogP4.17
TPSA97.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[3-(7-carbamoyl-5-fluoro-2-methyl-1H-indol-4-yl)cyclohex-2-en-1-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-(7-carbamoyl-5-fluoro-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate
CID 170639735
[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate
CID 122525569
tert-butyl 5-(7-carbamoyl-5-fluoro-2-methyl-1H-indol-4-yl)-1-methyl-3,4-dihydro-2H-benzo[k][1,7]phenanthroline-2-carboxylate
CID 175881283
tert-butyl N-[(1R)-3-cyanocyclopent-2-en-1-yl]carbamate
CID 118685831
tert-butyl N-[(1S)-2-[(5-carbamoyl-6-chloro-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate
CID 163456540
tert-butyl N-(3-isocyanocyclopent-2-en-1-yl)carbamate
CID 123304460
tert-butyl N-[4-[[5-carbamoyl-3-fluoro-6-(methylamino)-2-pyridinyl]amino]cyclohexyl]carbamate
CID 123685287
tert-butyl N-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamate
CID 134337615
tert-butyl N-[(3R)-1-(7-carbamoyl-2-methyl-1H-indol-4-yl)pyrrolidin-3-yl]-N-methylcarbamate
CID 175593411
N-[(1S)-3-(3-chloro-5-fluoro-2,7-dimethyl-1H-indol-4-yl)cyclohex-2-en-1-yl]but-2-ynamide
CID 175520307
tert-butyl N-[3-(7-carbamoyl-3-fluoro-2-methyl-1H-indol-4-yl)cyclohexyl]carbamate
CID 170781317
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(7-carbamoyl-5-fluoro-2-methyl-1H-indol-4-yl)cyclohex-2-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(7-carbamoyl-5-fluoro-2-methyl-1H-indol-4-yl)cyclohex-2-en-1-yl]carbamate (CID 164585827) is tert-butyl N-[3-(7-carbamoyl-5-fluoro-2-methyl-1H-indol-4-yl)cyclohex-2-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(7-carbamoyl-5-fluoro-2-methyl-1H-indol-4-yl)cyclohex-2-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(7-carbamoyl-5-fluoro-2-methyl-1H-indol-4-yl)cyclohex-2-en-1-yl]carbamate is Cc1cc2c(C3=CC(NC(=O)OC(C)(C)C)CCC3)c(F)cc(C(N)=O)c2[nH]1.
What is the InChIKey of tert-butyl N-[3-(7-carbamoyl-5-fluoro-2-methyl-1H-indol-4-yl)cyclohex-2-en-1-yl]carbamate?
The InChIKey is KOWAAFPSMZGCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3/c1-11-8-14-17(16(22)10-15(19(23)26)18(14)24-11)12-6-5-7-13(9-12)25-20(27)28-21(2,3)4/h8-10,13,24H,5-7H2,1-4H3,(H2,23,26)(H,25,27).
What are the key properties of tert-butyl N-[3-(7-carbamoyl-5-fluoro-2-methyl-1H-indol-4-yl)cyclohex-2-en-1-yl]carbamate?
tert-butyl N-[3-(7-carbamoyl-5-fluoro-2-methyl-1H-indol-4-yl)cyclohex-2-en-1-yl]carbamate has a molecular weight of 387.46 g/mol, XLogP of 4.17, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(7-carbamoyl-5-fluoro-2-methyl-1H-indol-4-yl)cyclohex-2-en-1-yl]carbamate is sourced from PubChem (CID 164585827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).