(3,4-dimethoxyphenyl)-[(1R)-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

C27H26N2O3S — CID 92730449

IUPAC(3,4-dimethoxyphenyl)-[(1R)-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESCOc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2ccc(SC)cc2)cc1OC
InChIInChI=1S/C27H26N2O3S/c1-31-23-13-10-18(16-24(23)32-2)27(30)29-15-14-21-20-6-4-5-7-22(20)28-25(21)26(29)17-8-11-19(33-3)12-9-17/h4-13,16,26,28H,14-15H2,1-3H3/t26-/m1/s1
InChIKeyKSBUHMJWWHHMIZ-AREMUKBSSA-N
MW458.58 g/mol
LogP5.69
Rot. Bonds5

About (3,4-dimethoxyphenyl)-[(1R)-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

(3,4-dimethoxyphenyl)-[(1R)-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (PubChem CID 92730449) has the molecular formula C27H26N2O3S and a molecular weight of 458.58 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[(1R)-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-[(1R)-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
PubChem CID92730449
Molecular FormulaC27H26N2O3S
Molecular Weight458.58 g/mol
Exact Mass458.17
IUPAC Name(3,4-dimethoxyphenyl)-[(1R)-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESCOc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2ccc(SC)cc2)cc1OC
InChIInChI=1S/C27H26N2O3S/c1-31-23-13-10-18(16-24(23)32-2)27(30)29-15-14-21-20-6-4-5-7-22(20)28-25(21)26(29)17-8-11-19(33-3)12-9-17/h4-13,16,26,28H,14-15H2,1-3H3/t26-/m1/s1
InChIKeyKSBUHMJWWHHMIZ-AREMUKBSSA-N
XLogP5.69
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethoxyphenyl)-[(1S)-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 92730448
[1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 46359950
(3,4-dichlorophenyl)-[(1S)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 1270683
[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone
CID 1240692
1,3-benzodioxol-5-yl-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 50805950
[(1R)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 92730385
[(1S)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-4-ylmethanone
CID 92730434
(4-methylphenyl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 40544446
[1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 4913640
N-(2-methoxy-5-methylphenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920765
N-(2,5-dimethoxyphenyl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 50759017
[(1S)-1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone
CID 92730536

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-[(1R)-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-[(1R)-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (CID 92730449) is (3,4-dimethoxyphenyl)-[(1R)-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-[(1R)-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-[(1R)-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is COc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2ccc(SC)cc2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-[(1R)-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The InChIKey is KSBUHMJWWHHMIZ-AREMUKBSSA-N. The full InChI is InChI=1S/C27H26N2O3S/c1-31-23-13-10-18(16-24(23)32-2)27(30)29-15-14-21-20-6-4-5-7-22(20)28-25(21)26(29)17-8-11-19(33-3)12-9-17/h4-13,16,26,28H,14-15H2,1-3H3/t26-/m1/s1.
What are the key properties of (3,4-dimethoxyphenyl)-[(1R)-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
(3,4-dimethoxyphenyl)-[(1R)-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone has a molecular weight of 458.58 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-[(1R)-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 92730449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).