1-(2,3-difluorophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-2-yl]ethanone;1-(3-fluorophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-2-yl]ethanone;1H-indole

C52H52F3N5O2 — CID 70296008

IUPAC1-(2,3-difluorophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-2-yl]ethanone;1-(3-fluorophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-2-yl]ethanone;1H-indole
SMILESCN1CCCC1Cc1c(CC(=O)c2cccc(F)c2)[nH]c2ccccc12.CN1CCCC1Cc1c(CC(=O)c2cccc(F)c2F)[nH]c2ccccc12.c1ccc2[nH]ccc2c1
InChIInChI=1S/C22H22F2N2O.C22H23FN2O.C8H7N/c1-26-11-5-6-14(26)12-17-15-7-2-3-10-19(15)25-20(17)13-21(27)16-8-4-9-18(23)22(16)24;1-25-11-5-8-17(25)13-19-18-9-2-3-10-20(18)24-21(19)14-22(26)15-6-4-7-16(23)12-15;1-2-4-8-7(3-1)5-6-9-8/h2-4,7-10,14,25H,5-6,11-13H2,1H3;2-4,6-7,9-10,12,17,24H,5,8,11,13-14H2,1H3;1-6,9H
InChIKeyHGZWOJPDMCHIIH-UHFFFAOYSA-N
MW836.02 g/mol
LogP11.05
Rot. Bonds10

About 1-(2,3-difluorophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-2-yl]ethanone;1-(3-fluorophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-2-yl]ethanone;1H-indole

1-(2,3-difluorophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-2-yl]ethanone;1-(3-fluorophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-2-yl]ethanone;1H-indole (PubChem CID 70296008) has the molecular formula C52H52F3N5O2 and a molecular weight of 836.02 g/mol. Its IUPAC name is 1-(2,3-difluorophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-2-yl]ethanone;1-(3-fluorophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-2-yl]ethanone;1H-indole.

Molecular Properties

Compound Name1-(2,3-difluorophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-2-yl]ethanone;1-(3-fluorophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-2-yl]ethanone;1H-indole
PubChem CID70296008
Molecular FormulaC52H52F3N5O2
Molecular Weight836.02 g/mol
Exact Mass835.41
IUPAC Name1-(2,3-difluorophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-2-yl]ethanone;1-(3-fluorophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-2-yl]ethanone;1H-indole
SMILESCN1CCCC1Cc1c(CC(=O)c2cccc(F)c2)[nH]c2ccccc12.CN1CCCC1Cc1c(CC(=O)c2cccc(F)c2F)[nH]c2ccccc12.c1ccc2[nH]ccc2c1
InChIInChI=1S/C22H22F2N2O.C22H23FN2O.C8H7N/c1-26-11-5-6-14(26)12-17-15-7-2-3-10-19(15)25-20(17)13-21(27)16-8-4-9-18(23)22(16)24;1-25-11-5-8-17(25)13-19-18-9-2-3-10-20(18)24-21(19)14-22(26)15-6-4-7-16(23)12-15;1-2-4-8-7(3-1)5-6-9-8/h2-4,7-10,14,25H,5-6,11-13H2,1H3;2-4,6-7,9-10,12,17,24H,5,8,11,13-14H2,1H3;1-6,9H
InChIKeyHGZWOJPDMCHIIH-UHFFFAOYSA-N
XLogP11.05
TPSA87.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.02
LogP ≤ 511.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluorophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-2-yl]ethanone;1-(3-fluorophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-2-yl]ethanone;1H-indole?
The IUPAC name of 1-(2,3-difluorophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-2-yl]ethanone;1-(3-fluorophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-2-yl]ethanone;1H-indole (CID 70296008) is 1-(2,3-difluorophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-2-yl]ethanone;1-(3-fluorophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-2-yl]ethanone;1H-indole.
What is the SMILES notation for 1-(2,3-difluorophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-2-yl]ethanone;1-(3-fluorophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-2-yl]ethanone;1H-indole?
The canonical SMILES for 1-(2,3-difluorophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-2-yl]ethanone;1-(3-fluorophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-2-yl]ethanone;1H-indole is CN1CCCC1Cc1c(CC(=O)c2cccc(F)c2)[nH]c2ccccc12.CN1CCCC1Cc1c(CC(=O)c2cccc(F)c2F)[nH]c2ccccc12.c1ccc2[nH]ccc2c1.
What is the InChIKey of 1-(2,3-difluorophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-2-yl]ethanone;1-(3-fluorophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-2-yl]ethanone;1H-indole?
The InChIKey is HGZWOJPDMCHIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O.C22H23FN2O.C8H7N/c1-26-11-5-6-14(26)12-17-15-7-2-3-10-19(15)25-20(17)13-21(27)16-8-4-9-18(23)22(16)24;1-25-11-5-8-17(25)13-19-18-9-2-3-10-20(18)24-21(19)14-22(26)15-6-4-7-16(23)12-15;1-2-4-8-7(3-1)5-6-9-8/h2-4,7-10,14,25H,5-6,11-13H2,1H3;2-4,6-7,9-10,12,17,24H,5,8,11,13-14H2,1H3;1-6,9H.
What are the key properties of 1-(2,3-difluorophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-2-yl]ethanone;1-(3-fluorophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-2-yl]ethanone;1H-indole?
1-(2,3-difluorophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-2-yl]ethanone;1-(3-fluorophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-2-yl]ethanone;1H-indole has a molecular weight of 836.02 g/mol, XLogP of 11.05, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluorophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-2-yl]ethanone;1-(3-fluorophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-2-yl]ethanone;1H-indole is sourced from PubChem (CID 70296008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).