(3,4-dimethylphenyl)-[(1R)-6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

C28H28N2O3 — CID 92820069

IUPAC(3,4-dimethylphenyl)-[(1R)-6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccc(C)c(C)c1)[C@@H]3c1ccccc1OC
InChIInChI=1S/C28H28N2O3/c1-17-9-10-19(15-18(17)2)28(31)30-14-13-21-23-16-20(32-3)11-12-24(23)29-26(21)27(30)22-7-5-6-8-25(22)33-4/h5-12,15-16,27,29H,13-14H2,1-4H3/t27-/m1/s1
InChIKeyPANRMFYXVCGRPA-HHHXNRCGSA-N
MW440.54 g/mol
LogP5.59
Rot. Bonds4

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

(3,4-dimethylphenyl)-[(1R)-6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (PubChem CID 92820069) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is (3,4-dimethylphenyl)-[(1R)-6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethylphenyl)-[(1R)-6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
PubChem CID92820069
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Name(3,4-dimethylphenyl)-[(1R)-6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccc(C)c(C)c1)[C@@H]3c1ccccc1OC
InChIInChI=1S/C28H28N2O3/c1-17-9-10-19(15-18(17)2)28(31)30-14-13-21-23-16-20(32-3)11-12-24(23)29-26(21)27(30)22-7-5-6-8-25(22)33-4/h5-12,15-16,27,29H,13-14H2,1-4H3/t27-/m1/s1
InChIKeyPANRMFYXVCGRPA-HHHXNRCGSA-N
XLogP5.59
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(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
1-[6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-propylpentan-1-one
CID 46102993
(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
[2-(4-chlorophenoxy)-3-pyridinyl]-[6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 46103008
[(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-[(1R)-1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 2244550
[3-(difluoromethylsulfanyl)phenyl]-[1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 44758871
1-[5-[1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone
CID 45239798
[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 (3,4-dimethylphenyl)-[(1R)-6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The IUPAC name of (3,4-dimethylphenyl)-[(1R)-6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (CID 92820069) is (3,4-dimethylphenyl)-[(1R)-6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.
What is the SMILES notation for (3,4-dimethylphenyl)-[(1R)-6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The canonical SMILES for (3,4-dimethylphenyl)-[(1R)-6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccc(C)c(C)c1)[C@@H]3c1ccccc1OC.
What is the InChIKey of (3,4-dimethylphenyl)-[(1R)-6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The InChIKey is PANRMFYXVCGRPA-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-17-9-10-19(15-18(17)2)28(31)30-14-13-21-23-16-20(32-3)11-12-24(23)29-26(21)27(30)22-7-5-6-8-25(22)33-4/h5-12,15-16,27,29H,13-14H2,1-4H3/t27-/m1/s1.
What are the key properties of (3,4-dimethylphenyl)-[(1R)-6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
(3,4-dimethylphenyl)-[(1R)-6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone has a molecular weight of 440.54 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl)-[(1R)-6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 92820069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).