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

C25H20N4O — CID 141136735

IUPAC[1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCc2c([nH]c3ccccc23)C1c1c[nH]c2ccccc12
InChIInChI=1S/C25H20N4O/c30-25(16-9-12-26-13-10-16)29-14-11-19-17-5-2-4-8-22(17)28-23(19)24(29)20-15-27-21-7-3-1-6-18(20)21/h1-10,12-13,15,24,27-28H,11,14H2
InChIKeyPZTUNQJZFFMNOV-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.83
Rot. Bonds2

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

[1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-4-ylmethanone (PubChem CID 141136735) has the molecular formula C25H20N4O and a molecular weight of 392.46 g/mol. Its IUPAC name is [1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-4-ylmethanone
PubChem CID141136735
Molecular FormulaC25H20N4O
Molecular Weight392.46 g/mol
Exact Mass392.16
IUPAC Name[1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCc2c([nH]c3ccccc23)C1c1c[nH]c2ccccc12
InChIInChI=1S/C25H20N4O/c30-25(16-9-12-26-13-10-16)29-14-11-19-17-5-2-4-8-22(17)28-23(19)24(29)20-15-27-21-7-3-1-6-18(20)21/h1-10,12-13,15,24,27-28H,11,14H2
InChIKeyPZTUNQJZFFMNOV-UHFFFAOYSA-N
XLogP4.83
TPSA64.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.83
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

[(1S)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-4-ylmethanone
CID 92730434
[(1R)-1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-4-ylmethanone
CID 92730529
[(1R)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 92730385
(4-chlorophenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 5213345
(4-methylphenyl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 40544446
[1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 46359950
[4-(dimethylamino)phenyl]-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 25217359
4-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)benzonitrile
CID 25217360
[1-(2-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(6-methyl-2-pyridinyl)methanone
CID 45196114
[(1R)-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 1219156
[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 23990795
[(1R)-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-3-ylmethanone
CID 42383850

Frequently Asked Questions

What is the IUPAC name of [1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-4-ylmethanone?
The IUPAC name of [1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-4-ylmethanone (CID 141136735) is [1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)N1CCc2c([nH]c3ccccc23)C1c1c[nH]c2ccccc12.
What is the InChIKey of [1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-4-ylmethanone?
The InChIKey is PZTUNQJZFFMNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O/c30-25(16-9-12-26-13-10-16)29-14-11-19-17-5-2-4-8-22(17)28-23(19)24(29)20-15-27-21-7-3-1-6-18(20)21/h1-10,12-13,15,24,27-28H,11,14H2.
What are the key properties of [1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-4-ylmethanone?
[1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-4-ylmethanone has a molecular weight of 392.46 g/mol, XLogP of 4.83, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 141136735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).