methyl 1-(5-morpholin-4-yl-4-phenylthiophene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C25H30N2O4S — CID 55513188

IUPACmethyl 1-(5-morpholin-4-yl-4-phenylthiophene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2N1C(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1
InChIInChI=1S/C25H30N2O4S/c1-30-25(29)21-15-18-9-5-6-10-20(18)27(21)23(28)22-16-19(17-7-3-2-4-8-17)24(32-22)26-11-13-31-14-12-26/h2-4,7-8,16,18,20-21H,5-6,9-15H2,1H3
InChIKeyXZYZUWOOIJAMJK-UHFFFAOYSA-N
MW454.59 g/mol
LogP4.20
Rot. Bonds4

About methyl 1-(5-morpholin-4-yl-4-phenylthiophene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

methyl 1-(5-morpholin-4-yl-4-phenylthiophene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 55513188) has the molecular formula C25H30N2O4S and a molecular weight of 454.59 g/mol. Its IUPAC name is methyl 1-(5-morpholin-4-yl-4-phenylthiophene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-morpholin-4-yl-4-phenylthiophene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID55513188
Molecular FormulaC25H30N2O4S
Molecular Weight454.59 g/mol
Exact Mass454.19
IUPAC Namemethyl 1-(5-morpholin-4-yl-4-phenylthiophene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2N1C(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1
InChIInChI=1S/C25H30N2O4S/c1-30-25(29)21-15-18-9-5-6-10-20(18)27(21)23(28)22-16-19(17-7-3-2-4-8-17)24(32-22)26-11-13-31-14-12-26/h2-4,7-8,16,18,20-21H,5-6,9-15H2,1H3
InChIKeyXZYZUWOOIJAMJK-UHFFFAOYSA-N
XLogP4.20
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-morpholin-4-yl-4-phenylthiophene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl 1-(5-morpholin-4-yl-4-phenylthiophene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 55513188) is methyl 1-(5-morpholin-4-yl-4-phenylthiophene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl 1-(5-morpholin-4-yl-4-phenylthiophene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl 1-(5-morpholin-4-yl-4-phenylthiophene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)C1CC2CCCCC2N1C(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1.
What is the InChIKey of methyl 1-(5-morpholin-4-yl-4-phenylthiophene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is XZYZUWOOIJAMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4S/c1-30-25(29)21-15-18-9-5-6-10-20(18)27(21)23(28)22-16-19(17-7-3-2-4-8-17)24(32-22)26-11-13-31-14-12-26/h2-4,7-8,16,18,20-21H,5-6,9-15H2,1H3.
What are the key properties of methyl 1-(5-morpholin-4-yl-4-phenylthiophene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl 1-(5-morpholin-4-yl-4-phenylthiophene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 454.59 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-morpholin-4-yl-4-phenylthiophene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 55513188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).