1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbaldehyde

C13H14N2O — CID 174709494

IUPAC1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbaldehyde
SMILESCC1NC(C=O)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C13H14N2O/c1-8-13-11(6-9(7-16)14-8)10-4-2-3-5-12(10)15-13/h2-5,7-9,14-15H,6H2,1H3
InChIKeyPUKIHBJVPAOQMT-UHFFFAOYSA-N
MW214.27 g/mol
LogP1.94
Rot. Bonds1

About 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbaldehyde

1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbaldehyde (PubChem CID 174709494) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbaldehyde.

Molecular Properties

Compound Name1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbaldehyde
PubChem CID174709494
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbaldehyde
SMILESCC1NC(C=O)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C13H14N2O/c1-8-13-11(6-9(7-16)14-8)10-4-2-3-5-12(10)15-13/h2-5,7-9,14-15H,6H2,1H3
InChIKeyPUKIHBJVPAOQMT-UHFFFAOYSA-N
XLogP1.94
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,3R)-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 670862
(1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 15674747
methyl (1S,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 754468
methyl (1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride
CID 140799629
(1R,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbohydrazide
CID 156772304
ethyl 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate chloride
CID 21179161
1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 6419924
(3R)-N-[(E)-cyclohexylmethylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 171346212
1-methyl-N-[(E)-thiophen-2-ylmethylideneamino]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 167067071
(1S,3S)-N-[(2,4-dichlorophenyl)methylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 141400029
(1R,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6920042
(1S,3S)-N-[(E)-(6-hydroxynaphthalen-2-yl)methylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 167067067

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbaldehyde?
The IUPAC name of 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbaldehyde (CID 174709494) is 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbaldehyde.
What is the SMILES notation for 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbaldehyde?
The canonical SMILES for 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbaldehyde is CC1NC(C=O)Cc2c1[nH]c1ccccc21.
What is the InChIKey of 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbaldehyde?
The InChIKey is PUKIHBJVPAOQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-8-13-11(6-9(7-16)14-8)10-4-2-3-5-12(10)15-13/h2-5,7-9,14-15H,6H2,1H3.
What are the key properties of 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbaldehyde?
1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbaldehyde has a molecular weight of 214.27 g/mol, XLogP of 1.94, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbaldehyde is sourced from PubChem (CID 174709494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).