(1S,6R)-6-(1H-indole-3-carbonyl)cyclohex-3-ene-1-carboxylate

C16H14NO3- — CID 11859762

IUPAC(1S,6R)-6-(1H-indole-3-carbonyl)cyclohex-3-ene-1-carboxylate
SMILESO=C([O-])[C@H]1CC=CC[C@H]1C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C16H15NO3/c18-15(11-6-1-2-7-12(11)16(19)20)13-9-17-14-8-4-3-5-10(13)14/h1-5,8-9,11-12,17H,6-7H2,(H,19,20)/p-1/t11-,12+/m1/s1
InChIKeyGKBUBSSAMVENEJ-NEPJUHHUSA-M
MW268.29 g/mol
LogP1.68
Rot. Bonds3

About (1S,6R)-6-(1H-indole-3-carbonyl)cyclohex-3-ene-1-carboxylate

(1S,6R)-6-(1H-indole-3-carbonyl)cyclohex-3-ene-1-carboxylate (PubChem CID 11859762) has the molecular formula C16H14NO3- and a molecular weight of 268.29 g/mol. Its IUPAC name is (1S,6R)-6-(1H-indole-3-carbonyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1S,6R)-6-(1H-indole-3-carbonyl)cyclohex-3-ene-1-carboxylate
PubChem CID11859762
Molecular FormulaC16H14NO3-
Molecular Weight268.29 g/mol
Exact Mass268.10
IUPAC Name(1S,6R)-6-(1H-indole-3-carbonyl)cyclohex-3-ene-1-carboxylate
SMILESO=C([O-])[C@H]1CC=CC[C@H]1C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C16H15NO3/c18-15(11-6-1-2-7-12(11)16(19)20)13-9-17-14-8-4-3-5-10(13)14/h1-5,8-9,11-12,17H,6-7H2,(H,19,20)/p-1/t11-,12+/m1/s1
InChIKeyGKBUBSSAMVENEJ-NEPJUHHUSA-M
XLogP1.68
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,6R)-6-(1H-indole-3-carbonyl)cyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

cyclopropyl(1H-indol-3-yl)methanone
CID 965839
sodium 1H-indole-3-carboxylate
CID 23698293
cyclopentyl(1H-indol-3-yl)methanone
CID 14069740
(3-aminocyclobutyl)-(1H-indol-3-yl)methanone
CID 116917713
N'-(cyclohex-3-ene-1-carbonyl)-1H-indole-3-carbohydrazide
CID 42920037
1H-indol-3-yl(3-tricyclo[3.2.1.02,4]octanyl)methanone
CID 114096973
1H-indol-3-yl(oxolan-3-yl)methanone
CID 61272977
1H-indole-3-carbonyl chloride;hydrochloride
CID 87937583
2,3-bis(1H-indol-3-yl)but-2-enedioic acid
CID 57224094
1-(2,5-dihydropyrrol-1-yl)-2-(1H-indol-3-yl)ethane-1,2-dione
CID 12745505
ethane;1-(1H-indol-3-yl)propane-1,2-dione
CID 90885148
N-oxo-1H-indole-3-carboxamide
CID 88522766

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-(1H-indole-3-carbonyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of (1S,6R)-6-(1H-indole-3-carbonyl)cyclohex-3-ene-1-carboxylate (CID 11859762) is (1S,6R)-6-(1H-indole-3-carbonyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1S,6R)-6-(1H-indole-3-carbonyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1S,6R)-6-(1H-indole-3-carbonyl)cyclohex-3-ene-1-carboxylate is O=C([O-])[C@H]1CC=CC[C@H]1C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of (1S,6R)-6-(1H-indole-3-carbonyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is GKBUBSSAMVENEJ-NEPJUHHUSA-M. The full InChI is InChI=1S/C16H15NO3/c18-15(11-6-1-2-7-12(11)16(19)20)13-9-17-14-8-4-3-5-10(13)14/h1-5,8-9,11-12,17H,6-7H2,(H,19,20)/p-1/t11-,12+/m1/s1.
What are the key properties of (1S,6R)-6-(1H-indole-3-carbonyl)cyclohex-3-ene-1-carboxylate?
(1S,6R)-6-(1H-indole-3-carbonyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 268.29 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-(1H-indole-3-carbonyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 11859762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).