3-(3H-benzimidazol-5-yl)-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one

C28H24N4O3 — CID 21022411

IUPAC3-(3H-benzimidazol-5-yl)-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
SMILESO=C(CCc1ccc2nc[nH]c2c1)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C28H24N4O3/c33-26(10-6-17-5-8-22-23(13-17)30-15-29-22)32-12-11-20-19-3-1-2-4-21(19)31-27(20)28(32)18-7-9-24-25(14-18)35-16-34-24/h1-5,7-9,13-15,28,31H,6,10-12,16H2,(H,29,30)
InChIKeyJFFDWHGEXKLKAO-UHFFFAOYSA-N
MW464.53 g/mol
LogP4.88
Rot. Bonds4

About 3-(3H-benzimidazol-5-yl)-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one

3-(3H-benzimidazol-5-yl)-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one (PubChem CID 21022411) has the molecular formula C28H24N4O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is 3-(3H-benzimidazol-5-yl)-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one.

Molecular Properties

Compound Name3-(3H-benzimidazol-5-yl)-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
PubChem CID21022411
Molecular FormulaC28H24N4O3
Molecular Weight464.53 g/mol
Exact Mass464.18
IUPAC Name3-(3H-benzimidazol-5-yl)-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
SMILESO=C(CCc1ccc2nc[nH]c2c1)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C28H24N4O3/c33-26(10-6-17-5-8-22-23(13-17)30-15-29-22)32-12-11-20-19-3-1-2-4-21(19)31-27(20)28(32)18-7-9-24-25(14-18)35-16-34-24/h1-5,7-9,13-15,28,31H,6,10-12,16H2,(H,29,30)
InChIKeyJFFDWHGEXKLKAO-UHFFFAOYSA-N
XLogP4.88
TPSA83.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 56955086
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 44280723
1-Benzo[1,3]dioxol-5-yl-2-[5-(3,4-dimethoxy-phenyl)-pyrimidin-2-yl]-2,3,4,9-tetrahydro-1H-beta-carboline
CID 11049430
1-Benzo[1,3]dioxol-5-yl-2-[5-(4-methoxy-phenyl)-pyrimidin-2-yl]-2,3,4,9-tetrahydro-1H-beta-carboline
CID 11123617
3-((4-(benzo[d][1,3]dioxol-5-yl)-5-(6-methylpyridin-2-yl)-1H-imidazol-2-yl)methylamino)benzamide
CID 16731559
3-((4-(benzo[d][1,3]dioxol-5-yl)-5-(6-ethylpyridin-2-yl)-1H-imidazol-2-yl)methylamino)benzamide
CID 16731560
4-((4-(benzo[d][1,3]dioxol-5-yl)-5-(6-methylpyridin-2-yl)-1H-imidazol-2-yl)methylamino)benzamide
CID 16731883
4-((4-(benzo[d][1,3]dioxol-5-yl)-5-(6-ethylpyridin-2-yl)-1H-imidazol-2-yl)methylamino)benzamide
CID 16731884
5-(5-(2-(Benzo[d][1,3]dioxol-5-yl)ethyl)-1,3,4-oxadiazol-2-yl)-1H-benzo[d]imidazole
CID 58433225
1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)cyclopropane-1-carboxamide
CID 166630758
1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)cyclobutane-1-carboxamide
CID 166632396
2-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)-2-methylpropanamide
CID 166632428

Frequently Asked Questions

What is the IUPAC name of 3-(3H-benzimidazol-5-yl)-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one?
The IUPAC name of 3-(3H-benzimidazol-5-yl)-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one (CID 21022411) is 3-(3H-benzimidazol-5-yl)-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one.
What is the SMILES notation for 3-(3H-benzimidazol-5-yl)-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one?
The canonical SMILES for 3-(3H-benzimidazol-5-yl)-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one is O=C(CCc1ccc2nc[nH]c2c1)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(3H-benzimidazol-5-yl)-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one?
The InChIKey is JFFDWHGEXKLKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O3/c33-26(10-6-17-5-8-22-23(13-17)30-15-29-22)32-12-11-20-19-3-1-2-4-21(19)31-27(20)28(32)18-7-9-24-25(14-18)35-16-34-24/h1-5,7-9,13-15,28,31H,6,10-12,16H2,(H,29,30).
What are the key properties of 3-(3H-benzimidazol-5-yl)-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one?
3-(3H-benzimidazol-5-yl)-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one has a molecular weight of 464.53 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-benzimidazol-5-yl)-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one is sourced from PubChem (CID 21022411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).