5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-3-methoxypyridine-2-carbaldehyde

C23H18N2O4 — CID 164566427

IUPAC5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-3-methoxypyridine-2-carbaldehyde
SMILESCOc1cc(-n2ccc3c(-c4ccc5c(c4)OCCO5)cccc32)cnc1C=O
InChIInChI=1S/C23H18N2O4/c1-27-22-12-16(13-24-19(22)14-26)25-8-7-18-17(3-2-4-20(18)25)15-5-6-21-23(11-15)29-10-9-28-21/h2-8,11-14H,9-10H2,1H3
InChIKeyKHMZZMWFORPMGQ-UHFFFAOYSA-N
MW386.41 g/mol
LogP4.28
Rot. Bonds4

About 5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-3-methoxypyridine-2-carbaldehyde

5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-3-methoxypyridine-2-carbaldehyde (PubChem CID 164566427) has the molecular formula C23H18N2O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is 5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-3-methoxypyridine-2-carbaldehyde.

Molecular Properties

Compound Name5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-3-methoxypyridine-2-carbaldehyde
PubChem CID164566427
Molecular FormulaC23H18N2O4
Molecular Weight386.41 g/mol
Exact Mass386.13
IUPAC Name5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-3-methoxypyridine-2-carbaldehyde
SMILESCOc1cc(-n2ccc3c(-c4ccc5c(c4)OCCO5)cccc32)cnc1C=O
InChIInChI=1S/C23H18N2O4/c1-27-22-12-16(13-24-19(22)14-26)25-8-7-18-17(3-2-4-20(18)25)15-5-6-21-23(11-15)29-10-9-28-21/h2-8,11-14H,9-10H2,1H3
InChIKeyKHMZZMWFORPMGQ-UHFFFAOYSA-N
XLogP4.28
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-2,6-dimethoxyphenyl]methylamino]pyrrolidin-2-one
CID 164566478
(2R,4R)-1-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-2,6-dimethoxyphenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 164566211
4-[4-[1-(4-formyl-3,5-dimethoxyphenyl)indol-4-yl]indol-1-yl]-2,6-dimethoxybenzaldehyde
CID 164566322
2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indole-1-carbonyl]-2,6-dimethoxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 164566273
(2S)-2-[[6-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid
CID 164566283
5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-methoxybenzaldehyde
CID 155375209
5-[2-chloro-3-[3-chloro-2-(6-formyl-5-methoxy-3-pyridinyl)-4-pyridinyl]phenyl]-3-methoxypyridine-2-carbaldehyde
CID 170696962
6-(1,3-benzodioxol-5-yl)-2,3,4-trimethoxybenzaldehyde
CID 39234088
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-4-methylpyridine
CID 138632257
[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindol-1-yl]-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]methanone
CID 162674486
3-methoxy-5-phenylpyridine-2-carbaldehyde
CID 131304226
2-[[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxyphenyl]methylamino]ethanol
CID 164620446

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-3-methoxypyridine-2-carbaldehyde?
The IUPAC name of 5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-3-methoxypyridine-2-carbaldehyde (CID 164566427) is 5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-3-methoxypyridine-2-carbaldehyde.
What is the SMILES notation for 5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-3-methoxypyridine-2-carbaldehyde?
The canonical SMILES for 5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-3-methoxypyridine-2-carbaldehyde is COc1cc(-n2ccc3c(-c4ccc5c(c4)OCCO5)cccc32)cnc1C=O.
What is the InChIKey of 5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-3-methoxypyridine-2-carbaldehyde?
The InChIKey is KHMZZMWFORPMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O4/c1-27-22-12-16(13-24-19(22)14-26)25-8-7-18-17(3-2-4-20(18)25)15-5-6-21-23(11-15)29-10-9-28-21/h2-8,11-14H,9-10H2,1H3.
What are the key properties of 5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-3-methoxypyridine-2-carbaldehyde?
5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-3-methoxypyridine-2-carbaldehyde has a molecular weight of 386.41 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indol-1-yl]-3-methoxypyridine-2-carbaldehyde is sourced from PubChem (CID 164566427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).