[(1S)-6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3,4,5-trichlorothiophen-2-yl)methanone

C24H19Cl3N2O3S — CID 98399485

IUPAC[(1S)-6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3,4,5-trichlorothiophen-2-yl)methanone
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1sc(Cl)c(Cl)c1Cl)[C@H]3c1ccccc1OC
InChIInChI=1S/C24H19Cl3N2O3S/c1-31-12-7-8-16-15(11-12)13-9-10-29(24(30)22-18(25)19(26)23(27)33-22)21(20(13)28-16)14-5-3-4-6-17(14)32-2/h3-8,11,21,28H,9-10H2,1-2H3/t21-/m0/s1
InChIKeyPUCLUEXEHGUWSC-NRFANRHFSA-N
MW521.85 g/mol
LogP6.99
Rot. Bonds4

About [(1S)-6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3,4,5-trichlorothiophen-2-yl)methanone

[(1S)-6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3,4,5-trichlorothiophen-2-yl)methanone (PubChem CID 98399485) has the molecular formula C24H19Cl3N2O3S and a molecular weight of 521.85 g/mol. Its IUPAC name is [(1S)-6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3,4,5-trichlorothiophen-2-yl)methanone.

Molecular Properties

Compound Name[(1S)-6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3,4,5-trichlorothiophen-2-yl)methanone
PubChem CID98399485
Molecular FormulaC24H19Cl3N2O3S
Molecular Weight521.85 g/mol
Exact Mass520.02
IUPAC Name[(1S)-6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3,4,5-trichlorothiophen-2-yl)methanone
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1sc(Cl)c(Cl)c1Cl)[C@H]3c1ccccc1OC
InChIInChI=1S/C24H19Cl3N2O3S/c1-31-12-7-8-16-15(11-12)13-9-10-29(24(30)22-18(25)19(26)23(27)33-22)21(20(13)28-16)14-5-3-4-6-17(14)32-2/h3-8,11,21,28H,9-10H2,1-2H3/t21-/m0/s1
InChIKeyPUCLUEXEHGUWSC-NRFANRHFSA-N
XLogP6.99
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.85
LogP ≤ 56.99
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-dimethylphenyl)-[(1R)-6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 92820069
[2-(4-chlorophenoxy)-3-pyridinyl]-[6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 46103008
1-[6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-propylpentan-1-one
CID 46102993
[(1S)-6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-propylsulfanyl-3-pyridinyl)methanone
CID 92821591
1-[5-[1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone
CID 45239798
1-[(1R)-1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 2244550
(3-methoxyphenyl)-(6-methoxy-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 164616850
1,3-benzodioxol-5-yl-[1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 45232480
[(1R)-1-(4-chloro-3-nitrophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone
CID 42556409
[1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone
CID 44758795
1-(4-fluorophenyl)-6-methoxy-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 50759128
[(1S)-6-methoxy-1-(3-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 42556383

Frequently Asked Questions

What is the IUPAC name of [(1S)-6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3,4,5-trichlorothiophen-2-yl)methanone?
The IUPAC name of [(1S)-6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3,4,5-trichlorothiophen-2-yl)methanone (CID 98399485) is [(1S)-6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3,4,5-trichlorothiophen-2-yl)methanone.
What is the SMILES notation for [(1S)-6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3,4,5-trichlorothiophen-2-yl)methanone?
The canonical SMILES for [(1S)-6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3,4,5-trichlorothiophen-2-yl)methanone is COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1sc(Cl)c(Cl)c1Cl)[C@H]3c1ccccc1OC.
What is the InChIKey of [(1S)-6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3,4,5-trichlorothiophen-2-yl)methanone?
The InChIKey is PUCLUEXEHGUWSC-NRFANRHFSA-N. The full InChI is InChI=1S/C24H19Cl3N2O3S/c1-31-12-7-8-16-15(11-12)13-9-10-29(24(30)22-18(25)19(26)23(27)33-22)21(20(13)28-16)14-5-3-4-6-17(14)32-2/h3-8,11,21,28H,9-10H2,1-2H3/t21-/m0/s1.
What are the key properties of [(1S)-6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3,4,5-trichlorothiophen-2-yl)methanone?
[(1S)-6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3,4,5-trichlorothiophen-2-yl)methanone has a molecular weight of 521.85 g/mol, XLogP of 6.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3,4,5-trichlorothiophen-2-yl)methanone is sourced from PubChem (CID 98399485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).