3-[1-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile

C24H23N3O3 — CID 10272384

IUPAC3-[1-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile
SMILESCOc1cccc2c1OC(CN1CC=C(c3c[nH]c4ccc(C#N)cc34)CC1)CO2
InChIInChI=1S/C24H23N3O3/c1-28-22-3-2-4-23-24(22)30-18(15-29-23)14-27-9-7-17(8-10-27)20-13-26-21-6-5-16(12-25)11-19(20)21/h2-7,11,13,18,26H,8-10,14-15H2,1H3
InChIKeyJXZFBIFIRKNWDW-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.98
Rot. Bonds4

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

3-[1-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile (PubChem CID 10272384) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is 3-[1-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[1-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile
PubChem CID10272384
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name3-[1-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile
SMILESCOc1cccc2c1OC(CN1CC=C(c3c[nH]c4ccc(C#N)cc34)CC1)CO2
InChIInChI=1S/C24H23N3O3/c1-28-22-3-2-4-23-24(22)30-18(15-29-23)14-27-9-7-17(8-10-27)20-13-26-21-6-5-16(12-25)11-19(20)21/h2-7,11,13,18,26H,8-10,14-15H2,1H3
InChIKeyJXZFBIFIRKNWDW-UHFFFAOYSA-N
XLogP3.98
TPSA70.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[1-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile (CID 10272384) is 3-[1-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[1-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[1-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile is COc1cccc2c1OC(CN1CC=C(c3c[nH]c4ccc(C#N)cc34)CC1)CO2.
What is the InChIKey of 3-[1-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile?
The InChIKey is JXZFBIFIRKNWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-28-22-3-2-4-23-24(22)30-18(15-29-23)14-27-9-7-17(8-10-27)20-13-26-21-6-5-16(12-25)11-19(20)21/h2-7,11,13,18,26H,8-10,14-15H2,1H3.
What are the key properties of 3-[1-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile?
3-[1-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile has a molecular weight of 401.47 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 10272384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).