1-[4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one

C27H30N4O — CID 118354885

IUPAC1-[4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one
SMILESCc1cc2cc(-c3cn[nH]c3)ccc2n1CC1CCN(C(=O)CCc2ccccc2)CC1
InChIInChI=1S/C27H30N4O/c1-20-15-24-16-23(25-17-28-29-18-25)8-9-26(24)31(20)19-22-11-13-30(14-12-22)27(32)10-7-21-5-3-2-4-6-21/h2-6,8-9,15-18,22H,7,10-14,19H2,1H3,(H,28,29)
InChIKeyXBSADVJDTODGFG-UHFFFAOYSA-N
MW426.56 g/mol
LogP5.21
Rot. Bonds6

About 1-[4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one

1-[4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one (PubChem CID 118354885) has the molecular formula C27H30N4O and a molecular weight of 426.56 g/mol. Its IUPAC name is 1-[4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one
PubChem CID118354885
Molecular FormulaC27H30N4O
Molecular Weight426.56 g/mol
Exact Mass426.24
IUPAC Name1-[4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one
SMILESCc1cc2cc(-c3cn[nH]c3)ccc2n1CC1CCN(C(=O)CCc2ccccc2)CC1
InChIInChI=1S/C27H30N4O/c1-20-15-24-16-23(25-17-28-29-18-25)8-9-26(24)31(20)19-22-11-13-30(14-12-22)27(32)10-7-21-5-3-2-4-6-21/h2-6,8-9,15-18,22H,7,10-14,19H2,1H3,(H,28,29)
InChIKeyXBSADVJDTODGFG-UHFFFAOYSA-N
XLogP5.21
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(Z)-1-[4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]piperidin-1-yl]-3-[(Z)-prop-1-enyl]hex-3-en-1-one
CID 144921438
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
cyclohexyl-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]methanone;2-phenyl-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]ethanone;phenyl-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]methanone;3-phenyl-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]propan-1-one
CID 158611608
3-(4-fluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]piperidin-1-yl]propan-1-one
CID 123580966
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
3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]propan-1-one
CID 118682245
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-(4-fluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]propan-1-one
CID 118676727
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-[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 145005470
1-[4-[[5-(2-methyl-1,3-thiazol-5-yl)indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 118354977
(2-fluorophenyl)-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]methanone
CID 118674449

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one (CID 118354885) is 1-[4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one is Cc1cc2cc(-c3cn[nH]c3)ccc2n1CC1CCN(C(=O)CCc2ccccc2)CC1.
What is the InChIKey of 1-[4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one?
The InChIKey is XBSADVJDTODGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O/c1-20-15-24-16-23(25-17-28-29-18-25)8-9-26(24)31(20)19-22-11-13-30(14-12-22)27(32)10-7-21-5-3-2-4-6-21/h2-6,8-9,15-18,22H,7,10-14,19H2,1H3,(H,28,29).
What are the key properties of 1-[4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one?
1-[4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 426.56 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 118354885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).