2-O-benzyl 5-O-methyl (4aS,9bS)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2,5-dicarboxylate

C21H22N2O4 — CID 102106750

IUPAC2-O-benzyl 5-O-methyl (4aS,9bS)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2,5-dicarboxylate
SMILESCOC(=O)N1c2ccccc2[C@H]2CN(C(=O)OCc3ccccc3)CC[C@@H]21
InChIInChI=1S/C21H22N2O4/c1-26-21(25)23-18-10-6-5-9-16(18)17-13-22(12-11-19(17)23)20(24)27-14-15-7-3-2-4-8-15/h2-10,17,19H,11-14H2,1H3/t17-,19+/m1/s1
InChIKeyISQKWEHHCZGACE-MJGOQNOKSA-N
MW366.42 g/mol
LogP3.77
Rot. Bonds2

About 2-O-benzyl 5-O-methyl (4aS,9bS)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2,5-dicarboxylate

2-O-benzyl 5-O-methyl (4aS,9bS)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2,5-dicarboxylate (PubChem CID 102106750) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-O-benzyl 5-O-methyl (4aS,9bS)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2,5-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 5-O-methyl (4aS,9bS)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2,5-dicarboxylate
PubChem CID102106750
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name2-O-benzyl 5-O-methyl (4aS,9bS)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2,5-dicarboxylate
SMILESCOC(=O)N1c2ccccc2[C@H]2CN(C(=O)OCc3ccccc3)CC[C@@H]21
InChIInChI=1S/C21H22N2O4/c1-26-21(25)23-18-10-6-5-9-16(18)17-13-22(12-11-19(17)23)20(24)27-14-15-7-3-2-4-8-15/h2-10,17,19H,11-14H2,1H3/t17-,19+/m1/s1
InChIKeyISQKWEHHCZGACE-MJGOQNOKSA-N
XLogP3.77
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 150869662

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 5-O-methyl (4aS,9bS)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2,5-dicarboxylate?
The IUPAC name of 2-O-benzyl 5-O-methyl (4aS,9bS)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2,5-dicarboxylate (CID 102106750) is 2-O-benzyl 5-O-methyl (4aS,9bS)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2,5-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 5-O-methyl (4aS,9bS)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2,5-dicarboxylate?
The canonical SMILES for 2-O-benzyl 5-O-methyl (4aS,9bS)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2,5-dicarboxylate is COC(=O)N1c2ccccc2[C@H]2CN(C(=O)OCc3ccccc3)CC[C@@H]21.
What is the InChIKey of 2-O-benzyl 5-O-methyl (4aS,9bS)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2,5-dicarboxylate?
The InChIKey is ISQKWEHHCZGACE-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-26-21(25)23-18-10-6-5-9-16(18)17-13-22(12-11-19(17)23)20(24)27-14-15-7-3-2-4-8-15/h2-10,17,19H,11-14H2,1H3/t17-,19+/m1/s1.
What are the key properties of 2-O-benzyl 5-O-methyl (4aS,9bS)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2,5-dicarboxylate?
2-O-benzyl 5-O-methyl (4aS,9bS)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2,5-dicarboxylate has a molecular weight of 366.42 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 5-O-methyl (4aS,9bS)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2,5-dicarboxylate is sourced from PubChem (CID 102106750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).