(1R,4R)-4-(2-chlorophenyl)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium

C18H18ClN2+ — CID 2393904

IUPAC(1R,4R)-4-(2-chlorophenyl)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
SMILESC[C@H]1[NH2+]C[C@@H](c2ccccc2Cl)c2c1[nH]c1ccccc21
InChIInChI=1S/C18H17ClN2/c1-11-18-17(13-7-3-5-9-16(13)21-18)14(10-20-11)12-6-2-4-8-15(12)19/h2-9,11,14,20-21H,10H2,1H3/p+1/t11-,14+/m1/s1
InChIKeyXLHRCDUFNATZLY-RISCZKNCSA-O
MW297.81 g/mol
LogP3.59
Rot. Bonds1

About (1R,4R)-4-(2-chlorophenyl)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium

(1R,4R)-4-(2-chlorophenyl)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium (PubChem CID 2393904) has the molecular formula C18H18ClN2+ and a molecular weight of 297.81 g/mol. Its IUPAC name is (1R,4R)-4-(2-chlorophenyl)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium.

Molecular Properties

Compound Name(1R,4R)-4-(2-chlorophenyl)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
PubChem CID2393904
Molecular FormulaC18H18ClN2+
Molecular Weight297.81 g/mol
Exact Mass297.12
IUPAC Name(1R,4R)-4-(2-chlorophenyl)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
SMILESC[C@H]1[NH2+]C[C@@H](c2ccccc2Cl)c2c1[nH]c1ccccc21
InChIInChI=1S/C18H17ClN2/c1-11-18-17(13-7-3-5-9-16(13)21-18)14(10-20-11)12-6-2-4-8-15(12)19/h2-9,11,14,20-21H,10H2,1H3/p+1/t11-,14+/m1/s1
InChIKeyXLHRCDUFNATZLY-RISCZKNCSA-O
XLogP3.59
TPSA32.40 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(1R,4R)-4-(2-chlorophenyl)-1-(3,4-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 2405587
(1S,4R)-4-(2-chlorophenyl)-5',5'-dimethylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-cyclohexane]-1'-one
CID 2110993
4-(2-chlorophenyl)-N,N-diethyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide
CID 47018799
(4R)-4-(2-chlorophenyl)-4'-(2-methylbutan-2-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,1'-cyclohexane]
CID 2405413
3-[[(1R,4S)-4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,3-oxazolidine-2-thione
CID 51886959
4-(2-chlorophenyl)-1-methyl-1-pyridin-4-yl-2,3,4,9-tetrahydropyrido[3,4-b]indole
CID 3433325
6-[4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyridine-3-carbonitrile
CID 86899315
2-[(1R,4S)-4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 100842075
(2S,9R)-9-(2-chlorophenyl)-4-(2-hydroxyethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 6572777
(6R,15S)-6,15-bis(1H-indol-3-yl)-6,7,8,9,10,11,12,13,14,15-decahydro-5H-cyclododeca[b]indole
CID 155805566
1,4-diphenyl-2,3,4,9-tetrahydro-1H-carbazole
CID 121437743
(2S,9R)-9-(2-chlorophenyl)-2-methyl-4-(3-morpholin-4-ylpropyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 6572782

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-4-(2-chlorophenyl)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
The IUPAC name of (1R,4R)-4-(2-chlorophenyl)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium (CID 2393904) is (1R,4R)-4-(2-chlorophenyl)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium.
What is the SMILES notation for (1R,4R)-4-(2-chlorophenyl)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
The canonical SMILES for (1R,4R)-4-(2-chlorophenyl)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium is C[C@H]1[NH2+]C[C@@H](c2ccccc2Cl)c2c1[nH]c1ccccc21.
What is the InChIKey of (1R,4R)-4-(2-chlorophenyl)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
The InChIKey is XLHRCDUFNATZLY-RISCZKNCSA-O. The full InChI is InChI=1S/C18H17ClN2/c1-11-18-17(13-7-3-5-9-16(13)21-18)14(10-20-11)12-6-2-4-8-15(12)19/h2-9,11,14,20-21H,10H2,1H3/p+1/t11-,14+/m1/s1.
What are the key properties of (1R,4R)-4-(2-chlorophenyl)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
(1R,4R)-4-(2-chlorophenyl)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium has a molecular weight of 297.81 g/mol, XLogP of 3.59, 1 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-4-(2-chlorophenyl)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium is sourced from PubChem (CID 2393904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).