methyl (3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;dihydrochloride

C13H16Cl2N2O2 — CID 156599856

IUPACmethyl (3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;dihydrochloride
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1.Cl.Cl
InChIInChI=1S/C13H14N2O2.2ClH/c1-17-13(16)11-6-9-8-4-2-3-5-10(8)15-12(9)7-14-11;;/h2-5,11,14-15H,6-7H2,1H3;2*1H/t11-;;/m0../s1
InChIKeyUPOONFLTGWNLSH-IDMXKUIJSA-N
MW303.19 g/mol
LogP2.20
Rot. Bonds1

About methyl (3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;dihydrochloride

methyl (3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;dihydrochloride (PubChem CID 156599856) has the molecular formula C13H16Cl2N2O2 and a molecular weight of 303.19 g/mol. Its IUPAC name is methyl (3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;dihydrochloride.

Molecular Properties

Compound Namemethyl (3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;dihydrochloride
PubChem CID156599856
Molecular FormulaC13H16Cl2N2O2
Molecular Weight303.19 g/mol
Exact Mass302.06
IUPAC Namemethyl (3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;dihydrochloride
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1.Cl.Cl
InChIInChI=1S/C13H14N2O2.2ClH/c1-17-13(16)11-6-9-8-4-2-3-5-10(8)15-12(9)7-14-11;;/h2-5,11,14-15H,6-7H2,1H3;2*1H/t11-;;/m0../s1
InChIKeyUPOONFLTGWNLSH-IDMXKUIJSA-N
XLogP2.20
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-methylbenzene;methyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 145074597
(3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 15573652
methyl (2S)-4-methyl-2-[[(3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate;hydrochloride
CID 71676818
methyl 1,2,3,4-tetrahydrocyclopenta[b]indole-2-carboxylate
CID 102568781
methyl (1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride
CID 140799629
N-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 13129434
methyl (3S)-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 10776668
methyl (1S,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 754468
methyl (1S,3S)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride
CID 139246585
methyl (1R,3S)-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 707583
(3S)-N-[(1S,2S)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]cyclohexyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 122203819
methyl (1R,3R)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 736463

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;dihydrochloride?
The IUPAC name of methyl (3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;dihydrochloride (CID 156599856) is methyl (3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;dihydrochloride.
What is the SMILES notation for methyl (3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;dihydrochloride?
The canonical SMILES for methyl (3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;dihydrochloride is COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1.Cl.Cl.
What is the InChIKey of methyl (3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;dihydrochloride?
The InChIKey is UPOONFLTGWNLSH-IDMXKUIJSA-N. The full InChI is InChI=1S/C13H14N2O2.2ClH/c1-17-13(16)11-6-9-8-4-2-3-5-10(8)15-12(9)7-14-11;;/h2-5,11,14-15H,6-7H2,1H3;2*1H/t11-;;/m0../s1.
What are the key properties of methyl (3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;dihydrochloride?
methyl (3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;dihydrochloride has a molecular weight of 303.19 g/mol, XLogP of 2.20, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;dihydrochloride is sourced from PubChem (CID 156599856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).