2-[1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 1H-indole-5-carboxylate

C24H26N2O6 — CID 44628394

IUPAC2-[1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 1H-indole-5-carboxylate
SMILESCC12OC(=O)C1(C(O)C1C=CCCC1)NC(=O)C2CCOC(=O)c1ccc2[nH]ccc2c1
InChIInChI=1S/C24H26N2O6/c1-23-17(10-12-31-21(29)16-7-8-18-15(13-16)9-11-25-18)20(28)26-24(23,22(30)32-23)19(27)14-5-3-2-4-6-14/h3,5,7-9,11,13-14,17,19,25,27H,2,4,6,10,12H2,1H3,(H,26,28)
InChIKeyQEBVYSJEMBQOME-UHFFFAOYSA-N
MW438.48 g/mol
LogP2.23
Rot. Bonds6

About 2-[1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 1H-indole-5-carboxylate

2-[1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 1H-indole-5-carboxylate (PubChem CID 44628394) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is 2-[1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 1H-indole-5-carboxylate.

Molecular Properties

Compound Name2-[1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 1H-indole-5-carboxylate
PubChem CID44628394
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Name2-[1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 1H-indole-5-carboxylate
SMILESCC12OC(=O)C1(C(O)C1C=CCCC1)NC(=O)C2CCOC(=O)c1ccc2[nH]ccc2c1
InChIInChI=1S/C24H26N2O6/c1-23-17(10-12-31-21(29)16-7-8-18-15(13-16)9-11-25-18)20(28)26-24(23,22(30)32-23)19(27)14-5-3-2-4-6-14/h3,5,7-9,11,13-14,17,19,25,27H,2,4,6,10,12H2,1H3,(H,26,28)
InChIKeyQEBVYSJEMBQOME-UHFFFAOYSA-N
XLogP2.23
TPSA117.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 1H-indole-5-carboxylate with MolForge

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Related Compounds

(1R,4R,5S)-1-[(S)-[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(2-iodoethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 54764935
(4S,5R)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 87426604
hexyl 1H-indole-5-carboxylate
CID 90708672
4-(2-bromoethyl)-1-(cyclohex-2-ene-1-carbonyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 24965485
(2R,3S)-2-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 11962082
(5S)-1-(cyclohex-2-en-1-ylmethyl)-4-(2-hydroxyethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 143895287
4-(diaminomethylideneamino)butyl 1H-indole-5-carboxylate
CID 162666897
N-cyclopentyl-N-(2-hydroxyethyl)-1H-indole-5-carboxamide
CID 63748789
[(S)-cyclohexyl-[(1R,4R,5S)-4-hexyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]methyl] acetate
CID 142930940
(2S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-ethyl-2-(2-hydroxyethyl)morpholin-3-one
CID 145482378
2-acetamido-2-[(2R,3S,4R)-2-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylacetic acid
CID 59685128
N-[3-(2-methylpropoxy)propyl]-1H-indole-5-carboxamide
CID 63718064

Frequently Asked Questions

What is the IUPAC name of 2-[1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 1H-indole-5-carboxylate?
The IUPAC name of 2-[1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 1H-indole-5-carboxylate (CID 44628394) is 2-[1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 1H-indole-5-carboxylate.
What is the SMILES notation for 2-[1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 1H-indole-5-carboxylate?
The canonical SMILES for 2-[1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 1H-indole-5-carboxylate is CC12OC(=O)C1(C(O)C1C=CCCC1)NC(=O)C2CCOC(=O)c1ccc2[nH]ccc2c1.
What is the InChIKey of 2-[1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 1H-indole-5-carboxylate?
The InChIKey is QEBVYSJEMBQOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-23-17(10-12-31-21(29)16-7-8-18-15(13-16)9-11-25-18)20(28)26-24(23,22(30)32-23)19(27)14-5-3-2-4-6-14/h3,5,7-9,11,13-14,17,19,25,27H,2,4,6,10,12H2,1H3,(H,26,28).
What are the key properties of 2-[1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 1H-indole-5-carboxylate?
2-[1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 1H-indole-5-carboxylate has a molecular weight of 438.48 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 1H-indole-5-carboxylate is sourced from PubChem (CID 44628394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).