1-(1-methylbenzimidazol-2-yl)-2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

C25H24N6S — CID 45219038

IUPAC1-(1-methylbenzimidazol-2-yl)-2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCSc1ncc(CN2CCc3c([nH]c4ccccc34)C2c2nc3ccccc3n2C)cn1
InChIInChI=1S/C25H24N6S/c1-30-21-10-6-5-9-20(21)29-24(30)23-22-18(17-7-3-4-8-19(17)28-22)11-12-31(23)15-16-13-26-25(32-2)27-14-16/h3-10,13-14,23,28H,11-12,15H2,1-2H3
InChIKeyWJLCNPWKECCELH-UHFFFAOYSA-N
MW440.58 g/mol
LogP4.71
Rot. Bonds4

About 1-(1-methylbenzimidazol-2-yl)-2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

1-(1-methylbenzimidazol-2-yl)-2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 45219038) has the molecular formula C25H24N6S and a molecular weight of 440.58 g/mol. Its IUPAC name is 1-(1-methylbenzimidazol-2-yl)-2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(1-methylbenzimidazol-2-yl)-2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID45219038
Molecular FormulaC25H24N6S
Molecular Weight440.58 g/mol
Exact Mass440.18
IUPAC Name1-(1-methylbenzimidazol-2-yl)-2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCSc1ncc(CN2CCc3c([nH]c4ccccc34)C2c2nc3ccccc3n2C)cn1
InChIInChI=1S/C25H24N6S/c1-30-21-10-6-5-9-20(21)29-24(30)23-22-18(17-7-3-4-8-19(17)28-22)11-12-31(23)15-16-13-26-25(32-2)27-14-16/h3-10,13-14,23,28H,11-12,15H2,1-2H3
InChIKeyWJLCNPWKECCELH-UHFFFAOYSA-N
XLogP4.71
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 54.71
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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Related Compounds

1-(2-methoxyphenyl)-2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45238955
(1R)-1-(2-methoxyphenyl)-2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 42299325
2-methoxy-5-[[(1S)-1-(1-methylbenzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenol
CID 42594252
1-(1-methylbenzimidazol-2-yl)-2-(3-pyrazol-1-ylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45249611
1-(2-fluoro-4-methoxyphenyl)-2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45225358
N-[2-[(1R)-1-(1-methylbenzimidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]acetamide
CID 97278467
2-[(1-methylpyrazol-4-yl)methyl]-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45218790
1-(2-fluorophenyl)-2-(pyridin-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45196795
1-(6-methyl-2-pyridinyl)-2-(quinoxalin-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45207763
(1R)-2-methyl-1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 29002297
(1S)-2-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 42360991
1-(4-methoxy-3-methylphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45207454

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylbenzimidazol-2-yl)-2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 1-(1-methylbenzimidazol-2-yl)-2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 45219038) is 1-(1-methylbenzimidazol-2-yl)-2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 1-(1-methylbenzimidazol-2-yl)-2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 1-(1-methylbenzimidazol-2-yl)-2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is CSc1ncc(CN2CCc3c([nH]c4ccccc34)C2c2nc3ccccc3n2C)cn1.
What is the InChIKey of 1-(1-methylbenzimidazol-2-yl)-2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is WJLCNPWKECCELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6S/c1-30-21-10-6-5-9-20(21)29-24(30)23-22-18(17-7-3-4-8-19(17)28-22)11-12-31(23)15-16-13-26-25(32-2)27-14-16/h3-10,13-14,23,28H,11-12,15H2,1-2H3.
What are the key properties of 1-(1-methylbenzimidazol-2-yl)-2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
1-(1-methylbenzimidazol-2-yl)-2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 440.58 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylbenzimidazol-2-yl)-2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 45219038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).