1H-benzimidazol-4-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone

C19H16N4O — CID 141151589

IUPAC1H-benzimidazol-4-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
SMILESO=C(c1cccc2[nH]cnc12)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C19H16N4O/c24-19(14-5-3-7-16-18(14)21-11-20-16)23-9-8-13-12-4-1-2-6-15(12)22-17(13)10-23/h1-7,11,22H,8-10H2,(H,20,21)
InChIKeyFPIBRFCJQCGWRL-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.24
Rot. Bonds1

About 1H-benzimidazol-4-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone

1H-benzimidazol-4-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone (PubChem CID 141151589) has the molecular formula C19H16N4O and a molecular weight of 316.36 g/mol. Its IUPAC name is 1H-benzimidazol-4-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone.

Molecular Properties

Compound Name1H-benzimidazol-4-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
PubChem CID141151589
Molecular FormulaC19H16N4O
Molecular Weight316.36 g/mol
Exact Mass316.13
IUPAC Name1H-benzimidazol-4-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
SMILESO=C(c1cccc2[nH]cnc12)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C19H16N4O/c24-19(14-5-3-7-16-18(14)21-11-20-16)23-9-8-13-12-4-1-2-6-15(12)22-17(13)10-23/h1-7,11,22H,8-10H2,(H,20,21)
InChIKeyFPIBRFCJQCGWRL-UHFFFAOYSA-N
XLogP3.24
TPSA64.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl(thiophen-2-yl)methanone
CID 44771350
(2-methylphenyl)-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone
CID 84582659
4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 70766706
2-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]benzoic acid
CID 71753330
(3-methoxyphenyl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 11594688
morpholin-4-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 110874353
1,3-benzodioxol-5-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 110867184
7-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonylamino)heptanoic acid
CID 175359468
(2,3-dimethoxyphenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 17464183
1-[2,4-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 146123223
(4,7-dimethoxy-1H-indol-2-yl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 71826365
2-piperidin-1-yl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 166309093

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-4-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone?
The IUPAC name of 1H-benzimidazol-4-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone (CID 141151589) is 1H-benzimidazol-4-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone.
What is the SMILES notation for 1H-benzimidazol-4-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone?
The canonical SMILES for 1H-benzimidazol-4-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone is O=C(c1cccc2[nH]cnc12)N1CCc2c([nH]c3ccccc23)C1.
What is the InChIKey of 1H-benzimidazol-4-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone?
The InChIKey is FPIBRFCJQCGWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O/c24-19(14-5-3-7-16-18(14)21-11-20-16)23-9-8-13-12-4-1-2-6-15(12)22-17(13)10-23/h1-7,11,22H,8-10H2,(H,20,21).
What are the key properties of 1H-benzimidazol-4-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone?
1H-benzimidazol-4-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone has a molecular weight of 316.36 g/mol, XLogP of 3.24, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-4-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone is sourced from PubChem (CID 141151589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).