(1R)-1-iodo-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole

C12H13IN2 — CID 71178701

IUPAC(1R)-1-iodo-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC[C@]1(I)NCCc2c1[nH]c1ccccc21
InChIInChI=1S/C12H13IN2/c1-12(13)11-9(6-7-14-12)8-4-2-3-5-10(8)15-11/h2-5,14-15H,6-7H2,1H3/t12-/m0/s1
InChIKeyPCGUEFCGYCSUAK-LBPRGKRZSA-N
MW312.15 g/mol
LogP2.92
Rot. Bonds

About (1R)-1-iodo-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole

(1R)-1-iodo-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 71178701) has the molecular formula C12H13IN2 and a molecular weight of 312.15 g/mol. Its IUPAC name is (1R)-1-iodo-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name(1R)-1-iodo-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID71178701
Molecular FormulaC12H13IN2
Molecular Weight312.15 g/mol
Exact Mass312.01
IUPAC Name(1R)-1-iodo-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC[C@]1(I)NCCc2c1[nH]c1ccccc21
InChIInChI=1S/C12H13IN2/c1-12(13)11-9(6-7-14-12)8-4-2-3-5-10(8)15-11/h2-5,14-15H,6-7H2,1H3/t12-/m0/s1
InChIKeyPCGUEFCGYCSUAK-LBPRGKRZSA-N
XLogP2.92
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.15
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cycloheptane]
CID 10083666
3-ethyl-3-methyl-2,4-dihydro-1H-cyclopenta[b]indole
CID 45098939
spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-thiane]
CID 10332756
(1S,3'S)-3'-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]
CID 39902695
1-(2-oxopropyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
CID 171976095
tert-butyl-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methoxy]-dimethylsilane
CID 175879387
4'-(2-methylbutan-2-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]
CID 2415714
1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1-carboxylate
CID 4247395
2-[2-[1-(1H-indol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indol-3-yl]ethanamine
CID 10741986
2,2-dimethyl-1-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-ylpropan-1-one
CID 110197708
(3R)-5-chlorospiro[1H-indole-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-2-one
CID 70667729
methyl 2-(1-propan-2-yl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)acetate
CID 165343225

Frequently Asked Questions

What is the IUPAC name of (1R)-1-iodo-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of (1R)-1-iodo-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole (CID 71178701) is (1R)-1-iodo-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for (1R)-1-iodo-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for (1R)-1-iodo-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole is C[C@]1(I)NCCc2c1[nH]c1ccccc21.
What is the InChIKey of (1R)-1-iodo-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is PCGUEFCGYCSUAK-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H13IN2/c1-12(13)11-9(6-7-14-12)8-4-2-3-5-10(8)15-11/h2-5,14-15H,6-7H2,1H3/t12-/m0/s1.
What are the key properties of (1R)-1-iodo-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole?
(1R)-1-iodo-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 312.15 g/mol, XLogP of 2.92, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-iodo-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 71178701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).