1-O-[(4-methoxyphenyl)methyl] 2-O-(2-methylpropyl) 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate

C22H31NO5 — CID 23074777

IUPAC1-O-[(4-methoxyphenyl)methyl] 2-O-(2-methylpropyl) 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
SMILESCOc1ccc(COC(=O)N2C(C(=O)OCC(C)C)CC3CCCCC32)cc1
InChIInChI=1S/C22H31NO5/c1-15(2)13-27-21(24)20-12-17-6-4-5-7-19(17)23(20)22(25)28-14-16-8-10-18(26-3)11-9-16/h8-11,15,17,19-20H,4-7,12-14H2,1-3H3
InChIKeyBBQKWBMCQIWVTM-UHFFFAOYSA-N
MW389.49 g/mol
LogP4.16
Rot. Bonds6

About 1-O-[(4-methoxyphenyl)methyl] 2-O-(2-methylpropyl) 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate

1-O-[(4-methoxyphenyl)methyl] 2-O-(2-methylpropyl) 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate (PubChem CID 23074777) has the molecular formula C22H31NO5 and a molecular weight of 389.49 g/mol. Its IUPAC name is 1-O-[(4-methoxyphenyl)methyl] 2-O-(2-methylpropyl) 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-[(4-methoxyphenyl)methyl] 2-O-(2-methylpropyl) 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
PubChem CID23074777
Molecular FormulaC22H31NO5
Molecular Weight389.49 g/mol
Exact Mass389.22
IUPAC Name1-O-[(4-methoxyphenyl)methyl] 2-O-(2-methylpropyl) 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
SMILESCOc1ccc(COC(=O)N2C(C(=O)OCC(C)C)CC3CCCCC32)cc1
InChIInChI=1S/C22H31NO5/c1-15(2)13-27-21(24)20-12-17-6-4-5-7-19(17)23(20)22(25)28-14-16-8-10-18(26-3)11-9-16/h8-11,15,17,19-20H,4-7,12-14H2,1-3H3
InChIKeyBBQKWBMCQIWVTM-UHFFFAOYSA-N
XLogP4.16
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-[(4-methoxyphenyl)methyl] 2-O-(2-methylpropyl) 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
The IUPAC name of 1-O-[(4-methoxyphenyl)methyl] 2-O-(2-methylpropyl) 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate (CID 23074777) is 1-O-[(4-methoxyphenyl)methyl] 2-O-(2-methylpropyl) 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-[(4-methoxyphenyl)methyl] 2-O-(2-methylpropyl) 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
The canonical SMILES for 1-O-[(4-methoxyphenyl)methyl] 2-O-(2-methylpropyl) 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate is COc1ccc(COC(=O)N2C(C(=O)OCC(C)C)CC3CCCCC32)cc1.
What is the InChIKey of 1-O-[(4-methoxyphenyl)methyl] 2-O-(2-methylpropyl) 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
The InChIKey is BBQKWBMCQIWVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO5/c1-15(2)13-27-21(24)20-12-17-6-4-5-7-19(17)23(20)22(25)28-14-16-8-10-18(26-3)11-9-16/h8-11,15,17,19-20H,4-7,12-14H2,1-3H3.
What are the key properties of 1-O-[(4-methoxyphenyl)methyl] 2-O-(2-methylpropyl) 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
1-O-[(4-methoxyphenyl)methyl] 2-O-(2-methylpropyl) 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate has a molecular weight of 389.49 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(4-methoxyphenyl)methyl] 2-O-(2-methylpropyl) 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate is sourced from PubChem (CID 23074777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).