3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one

C25H27BrFN3O4S — CID 4228663

IUPAC3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C25H27BrFN3O4S/c26-19-15-18-7-9-30(25(32)17-1-2-17)24(18)22(16-19)35(33,34)14-8-23(31)29-12-10-28(11-13-29)21-5-3-20(27)4-6-21/h3-6,15-17H,1-2,7-14H2
InChIKeyPIONVSPCTWXCKA-UHFFFAOYSA-N
MW564.48 g/mol
LogP3.40
Rot. Bonds6

About 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one

3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one (PubChem CID 4228663) has the molecular formula C25H27BrFN3O4S and a molecular weight of 564.48 g/mol. Its IUPAC name is 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
PubChem CID4228663
Molecular FormulaC25H27BrFN3O4S
Molecular Weight564.48 g/mol
Exact Mass563.09
IUPAC Name3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C25H27BrFN3O4S/c26-19-15-18-7-9-30(25(32)17-1-2-17)24(18)22(16-19)35(33,34)14-8-23(31)29-12-10-28(11-13-29)21-5-3-20(27)4-6-21/h3-6,15-17H,1-2,7-14H2
InChIKeyPIONVSPCTWXCKA-UHFFFAOYSA-N
XLogP3.40
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.48
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 15989963
3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 4141037
3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 98197500
5-bromo-1-(cyclopropanecarbonyl)-N,N-dipropyl-2,3-dihydroindole-7-sulfonamide
CID 4176326
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-piperidin-1-ylsulfonylpropan-1-one
CID 110342628
5-bromo-1-(cyclopropanecarbonyl)-N,N-diethyl-2,3-dihydroindole-7-sulfonamide
CID 4571342
3-(4-fluorophenyl)sulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 7177743
5-bromo-1-(cyclopropanecarbonyl)-N-[(4-methylphenyl)methyl]-2,3-dihydroindole-7-sulfonamide
CID 15987799
[5-bromo-7-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone
CID 15987827
[5-bromo-7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone
CID 15987810
3-[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)sulfonyl]-N-(4-methoxyphenyl)propanamide
CID 15993238
1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 4280731

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one (CID 4228663) is 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one is O=C(CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one?
The InChIKey is PIONVSPCTWXCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrFN3O4S/c26-19-15-18-7-9-30(25(32)17-1-2-17)24(18)22(16-19)35(33,34)14-8-23(31)29-12-10-28(11-13-29)21-5-3-20(27)4-6-21/h3-6,15-17H,1-2,7-14H2.
What are the key properties of 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one?
3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one has a molecular weight of 564.48 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 4228663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).