[(1S,2S)-2-cyanocyclopentyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate

C19H20N2O2 — CID 124885433

IUPAC[(1S,2S)-2-cyanocyclopentyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
SMILESN#C[C@@H]1CCC[C@@H]1OC(=O)c1ccc2[nH]c3c(c2c1)CCCC3
InChIInChI=1S/C19H20N2O2/c20-11-13-4-3-7-18(13)23-19(22)12-8-9-17-15(10-12)14-5-1-2-6-16(14)21-17/h8-10,13,18,21H,1-7H2/t13-,18-/m0/s1
InChIKeyYPDSHJNZCBDRLA-UGSOOPFHSA-N
MW308.38 g/mol
LogP3.90
Rot. Bonds2

About [(1S,2S)-2-cyanocyclopentyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate

[(1S,2S)-2-cyanocyclopentyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate (PubChem CID 124885433) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is [(1S,2S)-2-cyanocyclopentyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate.

Molecular Properties

Compound Name[(1S,2S)-2-cyanocyclopentyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
PubChem CID124885433
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name[(1S,2S)-2-cyanocyclopentyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
SMILESN#C[C@@H]1CCC[C@@H]1OC(=O)c1ccc2[nH]c3c(c2c1)CCCC3
InChIInChI=1S/C19H20N2O2/c20-11-13-4-3-7-18(13)23-19(22)12-8-9-17-15(10-12)14-5-1-2-6-16(14)21-17/h8-10,13,18,21H,1-7H2/t13-,18-/m0/s1
InChIKeyYPDSHJNZCBDRLA-UGSOOPFHSA-N
XLogP3.90
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-cyanocyclopentyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The IUPAC name of [(1S,2S)-2-cyanocyclopentyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate (CID 124885433) is [(1S,2S)-2-cyanocyclopentyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate.
What is the SMILES notation for [(1S,2S)-2-cyanocyclopentyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The canonical SMILES for [(1S,2S)-2-cyanocyclopentyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate is N#C[C@@H]1CCC[C@@H]1OC(=O)c1ccc2[nH]c3c(c2c1)CCCC3.
What is the InChIKey of [(1S,2S)-2-cyanocyclopentyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The InChIKey is YPDSHJNZCBDRLA-UGSOOPFHSA-N. The full InChI is InChI=1S/C19H20N2O2/c20-11-13-4-3-7-18(13)23-19(22)12-8-9-17-15(10-12)14-5-1-2-6-16(14)21-17/h8-10,13,18,21H,1-7H2/t13-,18-/m0/s1.
What are the key properties of [(1S,2S)-2-cyanocyclopentyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
[(1S,2S)-2-cyanocyclopentyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate has a molecular weight of 308.38 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-cyanocyclopentyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate is sourced from PubChem (CID 124885433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).