methyl (1S,3S)-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-(3-oxobutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

C24H32N2O5 — CID 23241439

IUPACmethyl (1S,3S)-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-(3-oxobutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](CC2OCC(C)(C)CO2)N1CCC(C)=O
InChIInChI=1S/C24H32N2O5/c1-15(27)9-10-26-19(12-21-30-13-24(2,3)14-31-21)22-17(11-20(26)23(28)29-4)16-7-5-6-8-18(16)25-22/h5-8,19-21,25H,9-14H2,1-4H3/t19-,20-/m0/s1
InChIKeyWJPTVRULXXXRIH-PMACEKPBSA-N
MW428.53 g/mol
LogP3.38
Rot. Bonds6

About methyl (1S,3S)-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-(3-oxobutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

methyl (1S,3S)-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-(3-oxobutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 23241439) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is methyl (1S,3S)-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-(3-oxobutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S)-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-(3-oxobutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID23241439
Molecular FormulaC24H32N2O5
Molecular Weight428.53 g/mol
Exact Mass428.23
IUPAC Namemethyl (1S,3S)-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-(3-oxobutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](CC2OCC(C)(C)CO2)N1CCC(C)=O
InChIInChI=1S/C24H32N2O5/c1-15(27)9-10-26-19(12-21-30-13-24(2,3)14-31-21)22-17(11-20(26)23(28)29-4)16-7-5-6-8-18(16)25-22/h5-8,19-21,25H,9-14H2,1-4H3/t19-,20-/m0/s1
InChIKeyWJPTVRULXXXRIH-PMACEKPBSA-N
XLogP3.38
TPSA80.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze methyl (1S,3S)-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-(3-oxobutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate with MolForge

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Related Compounds

methyl (1S,3R)-2-benzyl-1-(1,3-dithian-2-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 15384909
methyl 1-methyl-2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 141093610
methyl (1S,3S)-2-methyl-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 101158505
methyl 2-acetyl-1-naphthalen-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 3772563
methyl 2-(2-chloroacetyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 118884654
methyl 19-methyl-16-oxo-20-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaene-12-carboxylate
CID 146319551
methyl (3S)-1-(5-bromofuran-2-yl)-2-prop-2-ynyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 72711092
methyl (3S)-2-formyl-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 89248620
1-O-ethyl 3-O-methyl 2-(4-fluorobenzoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylate
CID 66641155
methyl 2-acetyl-1-(3,4-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 3472337
4-[1-(2,2-dimethoxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-2-one
CID 23239772
methyl (1S,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 754468

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S)-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-(3-oxobutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl (1S,3S)-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-(3-oxobutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 23241439) is methyl (1S,3S)-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-(3-oxobutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl (1S,3S)-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-(3-oxobutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl (1S,3S)-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-(3-oxobutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](CC2OCC(C)(C)CO2)N1CCC(C)=O.
What is the InChIKey of methyl (1S,3S)-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-(3-oxobutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is WJPTVRULXXXRIH-PMACEKPBSA-N. The full InChI is InChI=1S/C24H32N2O5/c1-15(27)9-10-26-19(12-21-30-13-24(2,3)14-31-21)22-17(11-20(26)23(28)29-4)16-7-5-6-8-18(16)25-22/h5-8,19-21,25H,9-14H2,1-4H3/t19-,20-/m0/s1.
What are the key properties of methyl (1S,3S)-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-(3-oxobutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
methyl (1S,3S)-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-(3-oxobutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 428.53 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S)-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-(3-oxobutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 23241439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).