2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-1-(5-ethylthiophen-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

C29H28N4O2S — CID 141492948

IUPAC2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-1-(5-ethylthiophen-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCc1ccc(C2c3[nH]c4ccccc4c3CCN2c2ncc(-c3ccc(OC)c(OC)c3)cn2)s1
InChIInChI=1S/C29H28N4O2S/c1-4-20-10-12-26(36-20)28-27-22(21-7-5-6-8-23(21)32-27)13-14-33(28)29-30-16-19(17-31-29)18-9-11-24(34-2)25(15-18)35-3/h5-12,15-17,28,32H,4,13-14H2,1-3H3
InChIKeyVLAHBXYOJSVMCU-UHFFFAOYSA-N
MW496.64 g/mol
LogP6.42
Rot. Bonds6

About 2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-1-(5-ethylthiophen-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-1-(5-ethylthiophen-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 141492948) has the molecular formula C29H28N4O2S and a molecular weight of 496.64 g/mol. Its IUPAC name is 2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-1-(5-ethylthiophen-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-1-(5-ethylthiophen-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID141492948
Molecular FormulaC29H28N4O2S
Molecular Weight496.64 g/mol
Exact Mass496.19
IUPAC Name2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-1-(5-ethylthiophen-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCc1ccc(C2c3[nH]c4ccccc4c3CCN2c2ncc(-c3ccc(OC)c(OC)c3)cn2)s1
InChIInChI=1S/C29H28N4O2S/c1-4-20-10-12-26(36-20)28-27-22(21-7-5-6-8-23(21)32-27)13-14-33(28)29-30-16-19(17-31-29)18-9-11-24(34-2)25(15-18)35-3/h5-12,15-17,28,32H,4,13-14H2,1-3H3
InChIKeyVLAHBXYOJSVMCU-UHFFFAOYSA-N
XLogP6.42
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.64
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-1-(5-ethylthiophen-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-1-(5-ethylthiophen-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 141492948) is 2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-1-(5-ethylthiophen-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-1-(5-ethylthiophen-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-1-(5-ethylthiophen-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is CCc1ccc(C2c3[nH]c4ccccc4c3CCN2c2ncc(-c3ccc(OC)c(OC)c3)cn2)s1.
What is the InChIKey of 2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-1-(5-ethylthiophen-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is VLAHBXYOJSVMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O2S/c1-4-20-10-12-26(36-20)28-27-22(21-7-5-6-8-23(21)32-27)13-14-33(28)29-30-16-19(17-31-29)18-9-11-24(34-2)25(15-18)35-3/h5-12,15-17,28,32H,4,13-14H2,1-3H3.
What are the key properties of 2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-1-(5-ethylthiophen-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-1-(5-ethylthiophen-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 496.64 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-1-(5-ethylthiophen-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 141492948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).