1-(2,3-dihydroindol-1-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one

C22H26FN3O3S — CID 17411694

IUPAC1-(2,3-dihydroindol-1-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
SMILESCC(C(=O)N1CCc2ccccc21)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H26FN3O3S/c1-17(22(27)26-14-11-18-5-2-3-6-21(18)26)24-12-4-13-25(16-15-24)30(28,29)20-9-7-19(23)8-10-20/h2-3,5-10,17H,4,11-16H2,1H3
InChIKeyPYJQHOICYMNYNP-UHFFFAOYSA-N
MW431.53 g/mol
LogP2.50
Rot. Bonds4

About 1-(2,3-dihydroindol-1-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one

1-(2,3-dihydroindol-1-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one (PubChem CID 17411694) has the molecular formula C22H26FN3O3S and a molecular weight of 431.53 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
PubChem CID17411694
Molecular FormulaC22H26FN3O3S
Molecular Weight431.53 g/mol
Exact Mass431.17
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
SMILESCC(C(=O)N1CCc2ccccc21)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H26FN3O3S/c1-17(22(27)26-14-11-18-5-2-3-6-21(18)26)24-12-4-13-25(16-15-24)30(28,29)20-9-7-19(23)8-10-20/h2-3,5-10,17H,4,11-16H2,1H3
InChIKeyPYJQHOICYMNYNP-UHFFFAOYSA-N
XLogP2.50
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylpropan-1-one
CID 42911822
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2-(azepan-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 134062617
2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 46561134
(2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 8512523
1-(2,3-dihydroindol-1-yl)-2-(4-phenylpiperazin-1-yl)propan-1-one
CID 4818334
(2S)-1-(2,3-dihydroindol-1-yl)-2-(4-ethylpiperazin-1-yl)propan-1-one
CID 1439229
(2S)-N-(2-fluorophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 8512483
[4-(azepan-1-ylsulfonyl)phenyl]-(2,3-dihydroindol-1-yl)methanone
CID 1158035
(2S)-1-(2,3-dihydroindol-1-yl)-2-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 8725314
(2S)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-morpholin-4-yl-2-phenylethanone
CID 40927616
(2S)-N-ethyl-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one (CID 17411694) is 1-(2,3-dihydroindol-1-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one is CC(C(=O)N1CCc2ccccc21)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is PYJQHOICYMNYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3S/c1-17(22(27)26-14-11-18-5-2-3-6-21(18)26)24-12-4-13-25(16-15-24)30(28,29)20-9-7-19(23)8-10-20/h2-3,5-10,17H,4,11-16H2,1H3.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one?
1-(2,3-dihydroindol-1-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 431.53 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 17411694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).