methyl 1-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C20H22ClNO4 — CID 55514009

IUPACmethyl 1-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2N1C(=O)c1oc2ccc(Cl)cc2c1C
InChIInChI=1S/C20H22ClNO4/c1-11-14-10-13(21)7-8-17(14)26-18(11)19(23)22-15-6-4-3-5-12(15)9-16(22)20(24)25-2/h7-8,10,12,15-16H,3-6,9H2,1-2H3
InChIKeyGGGZIBAVMWRXHQ-UHFFFAOYSA-N
MW375.85 g/mol
LogP4.34
Rot. Bonds2

About methyl 1-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

methyl 1-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 55514009) has the molecular formula C20H22ClNO4 and a molecular weight of 375.85 g/mol. Its IUPAC name is methyl 1-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID55514009
Molecular FormulaC20H22ClNO4
Molecular Weight375.85 g/mol
Exact Mass375.12
IUPAC Namemethyl 1-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2N1C(=O)c1oc2ccc(Cl)cc2c1C
InChIInChI=1S/C20H22ClNO4/c1-11-14-10-13(21)7-8-17(14)26-18(11)19(23)22-15-6-4-3-5-12(15)9-16(22)20(24)25-2/h7-8,10,12,15-16H,3-6,9H2,1-2H3
InChIKeyGGGZIBAVMWRXHQ-UHFFFAOYSA-N
XLogP4.34
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.85
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 1-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate with MolForge

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Related Compounds

methyl (2S,3aR,7aR)-1-(5-methylfuran-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124801962
methyl (2S,3aS,7aS)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11162004
methyl (2S)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylate
CID 26401420
methyl 1-[5-[(2-chlorobenzoyl)amino]-3-methylthiophene-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 55870701
methyl (2S,3aS,7aR)-1-(1,5-dimethylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124816058
methyl (2S,3aS,7aS)-1-(1,5-dimethylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 98716920
methyl (2S,3aR,7aS)-1-(1,5-dimethylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 98716919
methyl (2S,3aS,7aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 132942864
(5-chloro-3-methyl-1-benzofuran-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119544572
(5-chloro-3-methyl-1-benzofuran-2-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029859
methyl 1-(thiadiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 47353041
methyl (2S,3aR,7aS)-1-(quinoline-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 94614244

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl 1-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 55514009) is methyl 1-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl 1-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl 1-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)C1CC2CCCCC2N1C(=O)c1oc2ccc(Cl)cc2c1C.
What is the InChIKey of methyl 1-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is GGGZIBAVMWRXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO4/c1-11-14-10-13(21)7-8-17(14)26-18(11)19(23)22-15-6-4-3-5-12(15)9-16(22)20(24)25-2/h7-8,10,12,15-16H,3-6,9H2,1-2H3.
What are the key properties of methyl 1-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl 1-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 375.85 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 55514009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).