(1S)-1-[(4S)-2,2-dimethyloxan-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium

C18H25N2O+ — CID 6954834

IUPAC(1S)-1-[(4S)-2,2-dimethyloxan-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
SMILESCC1(C)C[C@@H]([C@@H]2[NH2+]CCc3c2[nH]c2ccccc32)CCO1
InChIInChI=1S/C18H24N2O/c1-18(2)11-12(8-10-21-18)16-17-14(7-9-19-16)13-5-3-4-6-15(13)20-17/h3-6,12,16,19-20H,7-11H2,1-2H3/p+1/t12-,16-/m0/s1
InChIKeyTYMZPQWLYHQVOT-LRDDRELGSA-O
MW285.41 g/mol
LogP2.53
Rot. Bonds1

About (1S)-1-[(4S)-2,2-dimethyloxan-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium

(1S)-1-[(4S)-2,2-dimethyloxan-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium (PubChem CID 6954834) has the molecular formula C18H25N2O+ and a molecular weight of 285.41 g/mol. Its IUPAC name is (1S)-1-[(4S)-2,2-dimethyloxan-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium.

Molecular Properties

Compound Name(1S)-1-[(4S)-2,2-dimethyloxan-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
PubChem CID6954834
Molecular FormulaC18H25N2O+
Molecular Weight285.41 g/mol
Exact Mass285.20
IUPAC Name(1S)-1-[(4S)-2,2-dimethyloxan-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
SMILESCC1(C)C[C@@H]([C@@H]2[NH2+]CCc3c2[nH]c2ccccc32)CCO1
InChIInChI=1S/C18H24N2O/c1-18(2)11-12(8-10-21-18)16-17-14(7-9-19-16)13-5-3-4-6-15(13)20-17/h3-6,12,16,19-20H,7-11H2,1-2H3/p+1/t12-,16-/m0/s1
InChIKeyTYMZPQWLYHQVOT-LRDDRELGSA-O
XLogP2.53
TPSA41.63 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S)-1-[(4S)-2,2-dimethyloxan-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium with MolForge

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Launch Full Analysis

Related Compounds

(1R)-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 6941367
(1S)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 6936027
[(4R)-2,2-dimethyloxan-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 7094073
(1R)-1-(trifluoromethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 7221946
1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 3352504
(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-carboxylate
CID 6920097
1-(1-methylcyclobutyl)-2,3,4,9-tetrahydro-1H-carbazole
CID 173177273
1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate
CID 44658392
(1S,14S,15R,16R,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-14,16-dicarbonitrile
CID 102022651
1-(1-methylcyclodecyl)-2,3,4,9-tetrahydro-1H-carbazole
CID 91059771
1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 6419924
3-ethyl-1,2,3,4-tetrahydrocyclopenta[b]indole
CID 10511740

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(4S)-2,2-dimethyloxan-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
The IUPAC name of (1S)-1-[(4S)-2,2-dimethyloxan-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium (CID 6954834) is (1S)-1-[(4S)-2,2-dimethyloxan-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium.
What is the SMILES notation for (1S)-1-[(4S)-2,2-dimethyloxan-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
The canonical SMILES for (1S)-1-[(4S)-2,2-dimethyloxan-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium is CC1(C)C[C@@H]([C@@H]2[NH2+]CCc3c2[nH]c2ccccc32)CCO1.
What is the InChIKey of (1S)-1-[(4S)-2,2-dimethyloxan-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
The InChIKey is TYMZPQWLYHQVOT-LRDDRELGSA-O. The full InChI is InChI=1S/C18H24N2O/c1-18(2)11-12(8-10-21-18)16-17-14(7-9-19-16)13-5-3-4-6-15(13)20-17/h3-6,12,16,19-20H,7-11H2,1-2H3/p+1/t12-,16-/m0/s1.
What are the key properties of (1S)-1-[(4S)-2,2-dimethyloxan-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
(1S)-1-[(4S)-2,2-dimethyloxan-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium has a molecular weight of 285.41 g/mol, XLogP of 2.53, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(4S)-2,2-dimethyloxan-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium is sourced from PubChem (CID 6954834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).