methyl (1R,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

C18H22N2O4 — CID 15965539

IUPACmethyl (1R,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]([C@@H]2COC(C)(C)O2)N1
InChIInChI=1S/C18H22N2O4/c1-18(2)23-9-14(24-18)16-15-11(8-13(20-16)17(21)22-3)10-6-4-5-7-12(10)19-15/h4-7,13-14,16,19-20H,8-9H2,1-3H3/t13-,14-,16-/m0/s1
InChIKeyUCVLEOQGUFDENX-DZKIICNBSA-N
MW330.38 g/mol
LogP2.05
Rot. Bonds2

About methyl (1R,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

methyl (1R,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 15965539) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is methyl (1R,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID15965539
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Namemethyl (1R,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]([C@@H]2COC(C)(C)O2)N1
InChIInChI=1S/C18H22N2O4/c1-18(2)23-9-14(24-18)16-15-11(8-13(20-16)17(21)22-3)10-6-4-5-7-12(10)19-15/h4-7,13-14,16,19-20H,8-9H2,1-3H3/t13-,14-,16-/m0/s1
InChIKeyUCVLEOQGUFDENX-DZKIICNBSA-N
XLogP2.05
TPSA72.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (1S,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 754468
methyl (1S,3S)-1-cyclopentyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 25171551
methyl (1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride
CID 140799629
methyl (1R,3S)-1-cyclohexyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 11438373
methyl (1R,3S)-1-(2-methylprop-1-enyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 95988379
methyl (1R,3R)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 736463
methyl 1-(hydroxymethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 12789154
methyl (1R,3S)-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 707583
methyl (1S,3S)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride
CID 139246585
methyl (1S,3R)-1-(hydroxymethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 54222807
methyl 1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 2815837
methyl (1S,3R)-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 11645511

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl (1R,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (CID 15965539) is methyl (1R,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl (1R,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl (1R,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]([C@@H]2COC(C)(C)O2)N1.
What is the InChIKey of methyl (1R,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is UCVLEOQGUFDENX-DZKIICNBSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-18(2)23-9-14(24-18)16-15-11(8-13(20-16)17(21)22-3)10-6-4-5-7-12(10)19-15/h4-7,13-14,16,19-20H,8-9H2,1-3H3/t13-,14-,16-/m0/s1.
What are the key properties of methyl (1R,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
methyl (1R,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 330.38 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 15965539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).