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

C19H17N3O3 — CID 89248620

IUPACmethyl (3S)-2-formyl-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C(c2ccncc2)N1C=O
InChIInChI=1S/C19H17N3O3/c1-25-19(24)16-10-14-13-4-2-3-5-15(13)21-17(14)18(22(16)11-23)12-6-8-20-9-7-12/h2-9,11,16,18,21H,10H2,1H3/t16-,18?/m0/s1
InChIKeyHGCRJAATVSHATD-ATNAJCNCSA-N
MW335.36 g/mol
LogP2.21
Rot. Bonds3

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

methyl (3S)-2-formyl-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 89248620) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is methyl (3S)-2-formyl-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-2-formyl-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID89248620
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Namemethyl (3S)-2-formyl-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C(c2ccncc2)N1C=O
InChIInChI=1S/C19H17N3O3/c1-25-19(24)16-10-14-13-4-2-3-5-15(13)21-17(14)18(22(16)11-23)12-6-8-20-9-7-12/h2-9,11,16,18,21H,10H2,1H3/t16-,18?/m0/s1
InChIKeyHGCRJAATVSHATD-ATNAJCNCSA-N
XLogP2.21
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (3S)-2-formyl-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate with MolForge

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Related Compounds

methyl (1S,3S)-2-methyl-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 101158505
methyl 1-methyl-2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 141093610
methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 139446719
methyl (1R,3R)-1-[4-(dimethylamino)phenyl]-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 176853276
methyl (1R,3S)-1-(4-bromophenyl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 71538303
methyl (1S,3R)-1-(4-methoxycarbonylphenyl)-2-prop-2-ynoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 139446656
methyl (1R,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1R,3S)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 158985801
methyl 2-acetyl-1-naphthalen-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 3772563
methyl (1S,3S)-2-(2-chloroacetyl)-1-(3,4-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 50940696
methyl (3S)-2-(2-chloroacetyl)-1-(1H-imidazol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 25153595
methyl 2-acetyl-1-(3,4-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 3472337
methyl (1S,3S)-2-[4,6-bis(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 46703453

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-formyl-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl (3S)-2-formyl-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 89248620) is methyl (3S)-2-formyl-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl (3S)-2-formyl-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl (3S)-2-formyl-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C(c2ccncc2)N1C=O.
What is the InChIKey of methyl (3S)-2-formyl-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is HGCRJAATVSHATD-ATNAJCNCSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-25-19(24)16-10-14-13-4-2-3-5-15(13)21-17(14)18(22(16)11-23)12-6-8-20-9-7-12/h2-9,11,16,18,21H,10H2,1H3/t16-,18?/m0/s1.
What are the key properties of methyl (3S)-2-formyl-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
methyl (3S)-2-formyl-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 335.36 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-formyl-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 89248620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).