3-[1-[2-(7-methoxy-1-benzofuran-3-yl)ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile

C25H23N3O2 — CID 11165409

IUPAC3-[1-[2-(7-methoxy-1-benzofuran-3-yl)ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile
SMILESCOc1cccc2c(CCN3CC=C(c4c[nH]c5ccc(C#N)cc45)CC3)coc12
InChIInChI=1S/C25H23N3O2/c1-29-24-4-2-3-20-19(16-30-25(20)24)9-12-28-10-7-18(8-11-28)22-15-27-23-6-5-17(14-26)13-21(22)23/h2-7,13,15-16,27H,8-12H2,1H3
InChIKeyUZPXXNUTRBREPR-UHFFFAOYSA-N
MW397.48 g/mol
LogP5.13
Rot. Bonds5

About 3-[1-[2-(7-methoxy-1-benzofuran-3-yl)ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile

3-[1-[2-(7-methoxy-1-benzofuran-3-yl)ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile (PubChem CID 11165409) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 3-[1-[2-(7-methoxy-1-benzofuran-3-yl)ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[1-[2-(7-methoxy-1-benzofuran-3-yl)ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile
PubChem CID11165409
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Name3-[1-[2-(7-methoxy-1-benzofuran-3-yl)ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile
SMILESCOc1cccc2c(CCN3CC=C(c4c[nH]c5ccc(C#N)cc45)CC3)coc12
InChIInChI=1S/C25H23N3O2/c1-29-24-4-2-3-20-19(16-30-25(20)24)9-12-28-10-7-18(8-11-28)22-15-27-23-6-5-17(14-26)13-21(22)23/h2-7,13,15-16,27H,8-12H2,1H3
InChIKeyUZPXXNUTRBREPR-UHFFFAOYSA-N
XLogP5.13
TPSA65.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.48
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(7-methoxy-1-benzofuran-3-yl)ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[1-[2-(7-methoxy-1-benzofuran-3-yl)ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile (CID 11165409) is 3-[1-[2-(7-methoxy-1-benzofuran-3-yl)ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[1-[2-(7-methoxy-1-benzofuran-3-yl)ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[1-[2-(7-methoxy-1-benzofuran-3-yl)ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile is COc1cccc2c(CCN3CC=C(c4c[nH]c5ccc(C#N)cc45)CC3)coc12.
What is the InChIKey of 3-[1-[2-(7-methoxy-1-benzofuran-3-yl)ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile?
The InChIKey is UZPXXNUTRBREPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2/c1-29-24-4-2-3-20-19(16-30-25(20)24)9-12-28-10-7-18(8-11-28)22-15-27-23-6-5-17(14-26)13-21(22)23/h2-7,13,15-16,27H,8-12H2,1H3.
What are the key properties of 3-[1-[2-(7-methoxy-1-benzofuran-3-yl)ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile?
3-[1-[2-(7-methoxy-1-benzofuran-3-yl)ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile has a molecular weight of 397.48 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(7-methoxy-1-benzofuran-3-yl)ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 11165409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).