1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-7-bromoindol-3-yl]ethanone

C25H27BrN2O2 — CID 58968129

IUPAC1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-7-bromoindol-3-yl]ethanone
SMILESCC(=O)c1cn(CCCN2CCC(C(=O)c3ccccc3)CC2)c2c(Br)cccc12
InChIInChI=1S/C25H27BrN2O2/c1-18(29)22-17-28(24-21(22)9-5-10-23(24)26)14-6-13-27-15-11-20(12-16-27)25(30)19-7-3-2-4-8-19/h2-5,7-10,17,20H,6,11-16H2,1H3
InChIKeyGGXKSPAGRKAMDB-UHFFFAOYSA-N
MW467.41 g/mol
LogP5.59
Rot. Bonds7

About 1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-7-bromoindol-3-yl]ethanone

1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-7-bromoindol-3-yl]ethanone (PubChem CID 58968129) has the molecular formula C25H27BrN2O2 and a molecular weight of 467.41 g/mol. Its IUPAC name is 1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-7-bromoindol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-7-bromoindol-3-yl]ethanone
PubChem CID58968129
Molecular FormulaC25H27BrN2O2
Molecular Weight467.41 g/mol
Exact Mass466.13
IUPAC Name1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-7-bromoindol-3-yl]ethanone
SMILESCC(=O)c1cn(CCCN2CCC(C(=O)c3ccccc3)CC2)c2c(Br)cccc12
InChIInChI=1S/C25H27BrN2O2/c1-18(29)22-17-28(24-21(22)9-5-10-23(24)26)14-6-13-27-15-11-20(12-16-27)25(30)19-7-3-2-4-8-19/h2-5,7-10,17,20H,6,11-16H2,1H3
InChIKeyGGXKSPAGRKAMDB-UHFFFAOYSA-N
XLogP5.59
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.41
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-7-bromoindol-3-yl]ethanone with MolForge

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Related Compounds

1-[7-bromo-1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone
CID 58968272
1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-5-methoxyindol-3-yl]ethanone
CID 23641667
[1-[3-(7-ethyl-3-methylindol-1-yl)propyl]piperidin-4-yl]-phenylmethanone
CID 143503509
1-[7-bromo-1-[3-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propyl]indol-3-yl]ethanone
CID 58967585
phenyl 1-[3-(3-acetyl-7-methylindol-1-yl)propyl]piperidine-4-carboximidothioate
CID 143502648
(1-heptylpiperidin-4-yl)-phenylmethanone
CID 72793584
(1-hexylpiperidin-4-yl)-phenylmethanone
CID 21135926
1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-chloroindol-3-yl]ethanone
CID 58968120
1-[1-[3-[4-(2-chlorophenoxy)piperazin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone;oxalic acid
CID 161294384
[1-(2-aminoethyl)piperidin-4-yl]-phenylmethanone
CID 91529814
3-(4-benzoylpiperidin-1-yl)-N-naphthalen-1-ylpropanamide
CID 33215004
[1-[3-(4-butylpiperidin-1-yl)propyl]-7-methoxyindol-3-yl]-cyclopropylmethanone
CID 58967725

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-7-bromoindol-3-yl]ethanone?
The IUPAC name of 1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-7-bromoindol-3-yl]ethanone (CID 58968129) is 1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-7-bromoindol-3-yl]ethanone.
What is the SMILES notation for 1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-7-bromoindol-3-yl]ethanone?
The canonical SMILES for 1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-7-bromoindol-3-yl]ethanone is CC(=O)c1cn(CCCN2CCC(C(=O)c3ccccc3)CC2)c2c(Br)cccc12.
What is the InChIKey of 1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-7-bromoindol-3-yl]ethanone?
The InChIKey is GGXKSPAGRKAMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN2O2/c1-18(29)22-17-28(24-21(22)9-5-10-23(24)26)14-6-13-27-15-11-20(12-16-27)25(30)19-7-3-2-4-8-19/h2-5,7-10,17,20H,6,11-16H2,1H3.
What are the key properties of 1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-7-bromoindol-3-yl]ethanone?
1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-7-bromoindol-3-yl]ethanone has a molecular weight of 467.41 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-7-bromoindol-3-yl]ethanone is sourced from PubChem (CID 58968129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).