methyl (3S)-1-methyl-1-(1,3-thiazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

C17H17N3O2S — CID 11484225

IUPACmethyl (3S)-1-methyl-1-(1,3-thiazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C(C)(c2nccs2)N1
InChIInChI=1S/C17H17N3O2S/c1-17(16-18-7-8-23-16)14-11(9-13(20-17)15(21)22-2)10-5-3-4-6-12(10)19-14/h3-8,13,19-20H,9H2,1-2H3/t13-,17?/m0/s1
InChIKeyWBYGSOGQHUUTGU-CWQZNGJJSA-N
MW327.41 g/mol
LogP2.58
Rot. Bonds2

About methyl (3S)-1-methyl-1-(1,3-thiazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

methyl (3S)-1-methyl-1-(1,3-thiazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 11484225) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is methyl (3S)-1-methyl-1-(1,3-thiazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-methyl-1-(1,3-thiazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID11484225
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Namemethyl (3S)-1-methyl-1-(1,3-thiazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C(C)(c2nccs2)N1
InChIInChI=1S/C17H17N3O2S/c1-17(16-18-7-8-23-16)14-11(9-13(20-17)15(21)22-2)10-5-3-4-6-12(10)19-14/h3-8,13,19-20H,9H2,1-2H3/t13-,17?/m0/s1
InChIKeyWBYGSOGQHUUTGU-CWQZNGJJSA-N
XLogP2.58
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3R)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate
CID 51671010
acetic acid;methyl (3S)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclopentane]-3-carboxylate
CID 52993766
methyl (1S,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 754468
methyl (3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;dihydrochloride
CID 156599856
methyl (3R)-1'-benzylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxylate
CID 7195684
methyl (1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride
CID 140799629
methyl (3S)-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 10776668
1-(1,3-benzodioxol-5-yl)-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 22677815
methyl (1R,3R)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 736463
ethyl spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclobutane]-3-carboxylate
CID 138114395
methyl (1S,3R)-1-(hydroxymethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 54222807
methyl (1R,3S)-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 707583

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-methyl-1-(1,3-thiazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl (3S)-1-methyl-1-(1,3-thiazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 11484225) is methyl (3S)-1-methyl-1-(1,3-thiazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-methyl-1-(1,3-thiazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl (3S)-1-methyl-1-(1,3-thiazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C(C)(c2nccs2)N1.
What is the InChIKey of methyl (3S)-1-methyl-1-(1,3-thiazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is WBYGSOGQHUUTGU-CWQZNGJJSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-17(16-18-7-8-23-16)14-11(9-13(20-17)15(21)22-2)10-5-3-4-6-12(10)19-14/h3-8,13,19-20H,9H2,1-2H3/t13-,17?/m0/s1.
What are the key properties of methyl (3S)-1-methyl-1-(1,3-thiazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
methyl (3S)-1-methyl-1-(1,3-thiazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 327.41 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-methyl-1-(1,3-thiazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 11484225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).