5-[1-[[1-(3-phenylpropanoyl)piperidin-4-yl]methyl]indol-5-yl]cyclohexa-2,4-dien-1-one

C29H30N2O2 — CID 157395477

IUPAC5-[1-[[1-(3-phenylpropanoyl)piperidin-4-yl]methyl]indol-5-yl]cyclohexa-2,4-dien-1-one
SMILESO=C1C=CC=C(c2ccc3c(ccn3CC3CCN(C(=O)CCc4ccccc4)CC3)c2)C1
InChIInChI=1S/C29H30N2O2/c32-27-8-4-7-24(20-27)25-10-11-28-26(19-25)15-18-31(28)21-23-13-16-30(17-14-23)29(33)12-9-22-5-2-1-3-6-22/h1-8,10-11,15,18-19,23H,9,12-14,16-17,20-21H2
InChIKeyWHYQZVPIFPXKMY-UHFFFAOYSA-N
MW438.57 g/mol
LogP5.43
Rot. Bonds6

About 5-[1-[[1-(3-phenylpropanoyl)piperidin-4-yl]methyl]indol-5-yl]cyclohexa-2,4-dien-1-one

5-[1-[[1-(3-phenylpropanoyl)piperidin-4-yl]methyl]indol-5-yl]cyclohexa-2,4-dien-1-one (PubChem CID 157395477) has the molecular formula C29H30N2O2 and a molecular weight of 438.57 g/mol. Its IUPAC name is 5-[1-[[1-(3-phenylpropanoyl)piperidin-4-yl]methyl]indol-5-yl]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name5-[1-[[1-(3-phenylpropanoyl)piperidin-4-yl]methyl]indol-5-yl]cyclohexa-2,4-dien-1-one
PubChem CID157395477
Molecular FormulaC29H30N2O2
Molecular Weight438.57 g/mol
Exact Mass438.23
IUPAC Name5-[1-[[1-(3-phenylpropanoyl)piperidin-4-yl]methyl]indol-5-yl]cyclohexa-2,4-dien-1-one
SMILESO=C1C=CC=C(c2ccc3c(ccn3CC3CCN(C(=O)CCc4ccccc4)CC3)c2)C1
InChIInChI=1S/C29H30N2O2/c32-27-8-4-7-24(20-27)25-10-11-28-26(19-25)15-18-31(28)21-23-13-16-30(17-14-23)29(33)12-9-22-5-2-1-3-6-22/h1-8,10-11,15,18-19,23H,9,12-14,16-17,20-21H2
InChIKeyWHYQZVPIFPXKMY-UHFFFAOYSA-N
XLogP5.43
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-[1-[[1-(3-phenylpropanoyl)piperidin-4-yl]methyl]indol-5-yl]cyclohexa-2,4-dien-1-one with MolForge

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Related Compounds

1-[4-[[5-(2-methyl-1,3-thiazol-5-yl)indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 118354977
1-[(2S,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 118354805
1-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 118354823
3-phenyl-1-[4-[2-(triazol-2-yl)ethyl]piperidin-1-yl]propan-1-one
CID 67619627
1-[4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 118354885
3-(4-methoxyphenyl)-1-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]propan-1-one
CID 90493537
1-[4-[[5-(1-methyltriazol-4-yl)benzimidazol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 118682929
4-phenyl-1-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]butan-1-one
CID 118676614
7-ethyl-3-[[1-(3-phenylpropanoyl)piperidin-4-yl]methyl]quinazolin-4-one
CID 142552008
(Z)-1-[1-[[1-(2-phenylethylsulfanyl)piperidin-4-yl]methyl]indol-5-yl]ethene-1,2-diamine
CID 145005321
3-(3-fluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]propan-1-one
CID 118676710
1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 114801409

Frequently Asked Questions

What is the IUPAC name of 5-[1-[[1-(3-phenylpropanoyl)piperidin-4-yl]methyl]indol-5-yl]cyclohexa-2,4-dien-1-one?
The IUPAC name of 5-[1-[[1-(3-phenylpropanoyl)piperidin-4-yl]methyl]indol-5-yl]cyclohexa-2,4-dien-1-one (CID 157395477) is 5-[1-[[1-(3-phenylpropanoyl)piperidin-4-yl]methyl]indol-5-yl]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 5-[1-[[1-(3-phenylpropanoyl)piperidin-4-yl]methyl]indol-5-yl]cyclohexa-2,4-dien-1-one?
The canonical SMILES for 5-[1-[[1-(3-phenylpropanoyl)piperidin-4-yl]methyl]indol-5-yl]cyclohexa-2,4-dien-1-one is O=C1C=CC=C(c2ccc3c(ccn3CC3CCN(C(=O)CCc4ccccc4)CC3)c2)C1.
What is the InChIKey of 5-[1-[[1-(3-phenylpropanoyl)piperidin-4-yl]methyl]indol-5-yl]cyclohexa-2,4-dien-1-one?
The InChIKey is WHYQZVPIFPXKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O2/c32-27-8-4-7-24(20-27)25-10-11-28-26(19-25)15-18-31(28)21-23-13-16-30(17-14-23)29(33)12-9-22-5-2-1-3-6-22/h1-8,10-11,15,18-19,23H,9,12-14,16-17,20-21H2.
What are the key properties of 5-[1-[[1-(3-phenylpropanoyl)piperidin-4-yl]methyl]indol-5-yl]cyclohexa-2,4-dien-1-one?
5-[1-[[1-(3-phenylpropanoyl)piperidin-4-yl]methyl]indol-5-yl]cyclohexa-2,4-dien-1-one has a molecular weight of 438.57 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[1-(3-phenylpropanoyl)piperidin-4-yl]methyl]indol-5-yl]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 157395477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).