1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(1H-indol-5-yl)-5-methyl-2-pyridinyl]ethanone

C26H20F2N2O3 — CID 58347025

IUPAC1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(1H-indol-5-yl)-5-methyl-2-pyridinyl]ethanone
SMILESCc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc2[nH]ccc2c1
InChIInChI=1S/C26H20F2N2O3/c1-15-2-5-19(30-24(15)17-3-6-20-16(12-17)8-11-29-20)14-23(31)25(9-10-25)18-4-7-21-22(13-18)33-26(27,28)32-21/h2-8,11-13,29H,9-10,14H2,1H3
InChIKeyTUICVECYTYGWPZ-UHFFFAOYSA-N
MW446.45 g/mol
LogP5.70
Rot. Bonds5

About 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(1H-indol-5-yl)-5-methyl-2-pyridinyl]ethanone

1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(1H-indol-5-yl)-5-methyl-2-pyridinyl]ethanone (PubChem CID 58347025) has the molecular formula C26H20F2N2O3 and a molecular weight of 446.45 g/mol. Its IUPAC name is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(1H-indol-5-yl)-5-methyl-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(1H-indol-5-yl)-5-methyl-2-pyridinyl]ethanone
PubChem CID58347025
Molecular FormulaC26H20F2N2O3
Molecular Weight446.45 g/mol
Exact Mass446.14
IUPAC Name1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(1H-indol-5-yl)-5-methyl-2-pyridinyl]ethanone
SMILESCc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc2[nH]ccc2c1
InChIInChI=1S/C26H20F2N2O3/c1-15-2-5-19(30-24(15)17-3-6-20-16(12-17)8-11-29-20)14-23(31)25(9-10-25)18-4-7-21-22(13-18)33-26(27,28)32-21/h2-8,11-13,29H,9-10,14H2,1H3
InChIKeyTUICVECYTYGWPZ-UHFFFAOYSA-N
XLogP5.70
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.45
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(1H-indol-5-yl)-5-methyl-2-pyridinyl]ethanone with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-(1H-indol-3-yl)propanamide
CID 2521776
(R)-5-(benzo[d][1,3]dioxol-5-yl)-3-(1H-indol-6-yl)cyclohex-2-enone
CID 42628178
3-(1H-indol-5-yl)-4-(3,4,5-trimethoxyphenyl)cyclobut-3-ene-1,2-dione
CID 52937996
(E)-1-(3,4-dimethoxy-5-methylselanylphenyl)-3-(1H-indol-3-yl)-2-methylprop-2-en-1-one
CID 168269270
N-[2-(5-methyl-1H-indol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 2990793
3-(3,4-dimethoxyphenyl)-5-(1H-indol-3-yl)-1H-pyrazin-2-one
CID 102431710
N-[2-tert-butyl-1-[2-(dimethylamino)ethyl]-6-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 89681959
US11420958, Ex. No. 35
CID 151345257
N-(benzo[d][1,3]dioxol-5-ylmethyl)-4-(1H-indol-3-yl)butanamide
CID 4875581
N-(5-aminopentyl)-N-(benzo[d][1,3]dioxol-5-ylmethyl)-4-(1H-indol-3-yl)butanamide
CID 10159196
(E)-1-(3,4-dimethoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one
CID 10614672
1,3-benzodioxol-5-yl-(6-fluoro-1H-indol-3-yl)methanone
CID 43342092

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(1H-indol-5-yl)-5-methyl-2-pyridinyl]ethanone?
The IUPAC name of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(1H-indol-5-yl)-5-methyl-2-pyridinyl]ethanone (CID 58347025) is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(1H-indol-5-yl)-5-methyl-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(1H-indol-5-yl)-5-methyl-2-pyridinyl]ethanone?
The canonical SMILES for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(1H-indol-5-yl)-5-methyl-2-pyridinyl]ethanone is Cc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc2[nH]ccc2c1.
What is the InChIKey of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(1H-indol-5-yl)-5-methyl-2-pyridinyl]ethanone?
The InChIKey is TUICVECYTYGWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N2O3/c1-15-2-5-19(30-24(15)17-3-6-20-16(12-17)8-11-29-20)14-23(31)25(9-10-25)18-4-7-21-22(13-18)33-26(27,28)32-21/h2-8,11-13,29H,9-10,14H2,1H3.
What are the key properties of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(1H-indol-5-yl)-5-methyl-2-pyridinyl]ethanone?
1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(1H-indol-5-yl)-5-methyl-2-pyridinyl]ethanone has a molecular weight of 446.45 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(1H-indol-5-yl)-5-methyl-2-pyridinyl]ethanone is sourced from PubChem (CID 58347025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).