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

C22H22ClN3OS — CID 51886959

IUPAC3-[[(1R,4S)-4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,3-oxazolidine-2-thione
SMILESC[C@@H]1c2[nH]c3ccccc3c2[C@@H](c2ccccc2Cl)CN1CN1CCOC1=S
InChIInChI=1S/C22H22ClN3OS/c1-14-21-20(16-7-3-5-9-19(16)24-21)17(15-6-2-4-8-18(15)23)12-26(14)13-25-10-11-27-22(25)28/h2-9,14,17,24H,10-13H2,1H3/t14-,17-/m1/s1
InChIKeyCRCPGUJCIPLCNA-RHSMWYFYSA-N
MW411.96 g/mol
LogP4.90
Rot. Bonds3

About 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

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 (PubChem CID 51886959) has the molecular formula C22H22ClN3OS and a molecular weight of 411.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[(1R,4S)-4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,3-oxazolidine-2-thione
PubChem CID51886959
Molecular FormulaC22H22ClN3OS
Molecular Weight411.96 g/mol
Exact Mass411.12
IUPAC Name3-[[(1R,4S)-4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,3-oxazolidine-2-thione
SMILESC[C@@H]1c2[nH]c3ccccc3c2[C@@H](c2ccccc2Cl)CN1CN1CCOC1=S
InChIInChI=1S/C22H22ClN3OS/c1-14-21-20(16-7-3-5-9-19(16)24-21)17(15-6-2-4-8-18(15)23)12-26(14)13-25-10-11-27-22(25)28/h2-9,14,17,24H,10-13H2,1H3/t14-,17-/m1/s1
InChIKeyCRCPGUJCIPLCNA-RHSMWYFYSA-N
XLogP4.90
TPSA31.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.96
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
4-(2-chlorophenyl)-N,N-diethyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide
CID 47018799
(1R,4R)-4-(2-chlorophenyl)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 2393904
6-[4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]pyridine-3-carbonitrile
CID 86899315
(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
(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
(2R)-9-(2-chlorophenyl)-4-(2-hydroxy-2-phenylethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 133269527
1-[4-(2-chlorophenyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 166345999
(1R,4R)-4-(2-chlorophenyl)-1-(3,4-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 2405587
4-(2-chlorophenyl)-1-methyl-1-pyridin-4-yl-2,3,4,9-tetrahydropyrido[3,4-b]indole
CID 3433325
1-(2,3-dichlorophenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane;prop-1-ene
CID 143848672
1,4-diphenyl-2,3,4,9-tetrahydro-1H-carbazole
CID 121437743

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1c2[nH]c3ccccc3c2[C@@H](c2ccccc2Cl)CN1CN1CCOC1=S.
What is the InChIKey of 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?
The InChIKey is CRCPGUJCIPLCNA-RHSMWYFYSA-N. The full InChI is InChI=1S/C22H22ClN3OS/c1-14-21-20(16-7-3-5-9-19(16)24-21)17(15-6-2-4-8-18(15)23)12-26(14)13-25-10-11-27-22(25)28/h2-9,14,17,24H,10-13H2,1H3/t14-,17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 411.96 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 51886959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).