methyl (4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxylate

C15H20N2O2 — CID 933122

IUPACmethyl (4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxylate
SMILESCOC(=O)N1c2ccc(C)cc2[C@@H]2CN(C)CC[C@@H]21
InChIInChI=1S/C15H20N2O2/c1-10-4-5-13-11(8-10)12-9-16(2)7-6-14(12)17(13)15(18)19-3/h4-5,8,12,14H,6-7,9H2,1-3H3/t12-,14-/m0/s1
InChIKeyMAGXJTNGSMADNR-JSGCOSHPSA-N
MW260.34 g/mol
LogP2.37
Rot. Bonds

About methyl (4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxylate

methyl (4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxylate (PubChem CID 933122) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is methyl (4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxylate
PubChem CID933122
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Namemethyl (4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxylate
SMILESCOC(=O)N1c2ccc(C)cc2[C@@H]2CN(C)CC[C@@H]21
InChIInChI=1S/C15H20N2O2/c1-10-4-5-13-11(8-10)12-9-16(2)7-6-14(12)17(13)15(18)19-3/h4-5,8,12,14H,6-7,9H2,1-3H3/t12-,14-/m0/s1
InChIKeyMAGXJTNGSMADNR-JSGCOSHPSA-N
XLogP2.37
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxylate?
The IUPAC name of methyl (4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxylate (CID 933122) is methyl (4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxylate.
What is the SMILES notation for methyl (4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxylate?
The canonical SMILES for methyl (4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxylate is COC(=O)N1c2ccc(C)cc2[C@@H]2CN(C)CC[C@@H]21.
What is the InChIKey of methyl (4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxylate?
The InChIKey is MAGXJTNGSMADNR-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-10-4-5-13-11(8-10)12-9-16(2)7-6-14(12)17(13)15(18)19-3/h4-5,8,12,14H,6-7,9H2,1-3H3/t12-,14-/m0/s1.
What are the key properties of methyl (4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxylate?
methyl (4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxylate has a molecular weight of 260.34 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxylate is sourced from PubChem (CID 933122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).