1-(2,3-dihydro-1-benzofuran-5-yl)-2-(6-pyridin-3-ylpyrimidin-4-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

C28H23N5O — CID 21022385

IUPAC1-(2,3-dihydro-1-benzofuran-5-yl)-2-(6-pyridin-3-ylpyrimidin-4-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESc1cncc(-c2cc(N3CCc4c([nH]c5ccccc45)C3c3ccc4c(c3)CCO4)ncn2)c1
InChIInChI=1S/C28H23N5O/c1-2-6-23-21(5-1)22-9-12-33(26-15-24(30-17-31-26)20-4-3-11-29-16-20)28(27(22)32-23)19-7-8-25-18(14-19)10-13-34-25/h1-8,11,14-17,28,32H,9-10,12-13H2
InChIKeyLCQFMEZJWYXCII-UHFFFAOYSA-N
MW445.53 g/mol
LogP5.11
Rot. Bonds3

About 1-(2,3-dihydro-1-benzofuran-5-yl)-2-(6-pyridin-3-ylpyrimidin-4-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

1-(2,3-dihydro-1-benzofuran-5-yl)-2-(6-pyridin-3-ylpyrimidin-4-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 21022385) has the molecular formula C28H23N5O and a molecular weight of 445.53 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-5-yl)-2-(6-pyridin-3-ylpyrimidin-4-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-5-yl)-2-(6-pyridin-3-ylpyrimidin-4-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID21022385
Molecular FormulaC28H23N5O
Molecular Weight445.53 g/mol
Exact Mass445.19
IUPAC Name1-(2,3-dihydro-1-benzofuran-5-yl)-2-(6-pyridin-3-ylpyrimidin-4-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESc1cncc(-c2cc(N3CCc4c([nH]c5ccccc45)C3c3ccc4c(c3)CCO4)ncn2)c1
InChIInChI=1S/C28H23N5O/c1-2-6-23-21(5-1)22-9-12-33(26-15-24(30-17-31-26)20-4-3-11-29-16-20)28(27(22)32-23)19-7-8-25-18(14-19)10-13-34-25/h1-8,11,14-17,28,32H,9-10,12-13H2
InChIKeyLCQFMEZJWYXCII-UHFFFAOYSA-N
XLogP5.11
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.53
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(2,3-dihydro-1-benzofuran-5-yl)-2-(6-pyridin-3-ylpyrimidin-4-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole with MolForge

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Related Compounds

N'-(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)-N,N-dimethylethane-1,2-diamine
CID 943137
2,3-Pyridinediamine, N3-[[5-(1H-indol-6-yl)-2-(phenylmethoxy)phenyl]methyl]-
CID 11517373
4-[(E)-2-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}ethenyl]-N-ethylpyridin-2-amine
CID 23646992
4-[(E)-2-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}ethenyl]-N-cyclopropylpyridin-2-amine
CID 23646993
4-[(E)-2-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}ethenyl]-N-benzylpyridin-2-amine
CID 23646994
N~3~-[5-(1H-Indol-6-YL)-2-(pyridin-2-ylmethoxy)benzyl]pyridine-2,3-diamine
CID 11633167
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-pyridin-3-ylquinazolin-4-amine
CID 3234673
3-{1-[2-(1H-Indol-4-yloxy)-ethyl]-1,2,3,6-tetrahydro-pyridin-4-yl}-1H-pyrrolo[2,3-b]pyridine
CID 9820163
6-Amino-2-(4-fluorophenyl)-4-benzyloxy-3-(4-pyridyl)-1h-pyrrolo[2,3-b]pyridine
CID 10386848
3-(2,3-Dihydro-benzofuran-5-yl)-2-(5-pyridin-2-yl-pyrimidin-2-yl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11213310
(3R)-3-(2,3-dihydro-1-benzofuran-5-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 11271115
3-Benzofuran-5-yl-2-(5-pyridin-2-yl-pyrimidin-2-yl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11431026

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-yl)-2-(6-pyridin-3-ylpyrimidin-4-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-yl)-2-(6-pyridin-3-ylpyrimidin-4-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 21022385) is 1-(2,3-dihydro-1-benzofuran-5-yl)-2-(6-pyridin-3-ylpyrimidin-4-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-5-yl)-2-(6-pyridin-3-ylpyrimidin-4-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-5-yl)-2-(6-pyridin-3-ylpyrimidin-4-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is c1cncc(-c2cc(N3CCc4c([nH]c5ccccc45)C3c3ccc4c(c3)CCO4)ncn2)c1.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-5-yl)-2-(6-pyridin-3-ylpyrimidin-4-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is LCQFMEZJWYXCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O/c1-2-6-23-21(5-1)22-9-12-33(26-15-24(30-17-31-26)20-4-3-11-29-16-20)28(27(22)32-23)19-7-8-25-18(14-19)10-13-34-25/h1-8,11,14-17,28,32H,9-10,12-13H2.
What are the key properties of 1-(2,3-dihydro-1-benzofuran-5-yl)-2-(6-pyridin-3-ylpyrimidin-4-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(6-pyridin-3-ylpyrimidin-4-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 445.53 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-5-yl)-2-(6-pyridin-3-ylpyrimidin-4-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 21022385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).