1-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]-3-(1H-indol-3-yl)-2-(4-methylanilino)propan-1-one

C25H31N3O3 — CID 70324792

IUPAC1-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]-3-(1H-indol-3-yl)-2-(4-methylanilino)propan-1-one
SMILESCOCC1(O)CCN(C(=O)C(Cc2c[nH]c3ccccc23)Nc2ccc(C)cc2)CC1
InChIInChI=1S/C25H31N3O3/c1-18-7-9-20(10-8-18)27-23(15-19-16-26-22-6-4-3-5-21(19)22)24(29)28-13-11-25(30,12-14-28)17-31-2/h3-10,16,23,26-27,30H,11-15,17H2,1-2H3
InChIKeyYFTQGADTSGBVQC-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.50
Rot. Bonds7

About 1-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]-3-(1H-indol-3-yl)-2-(4-methylanilino)propan-1-one

1-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]-3-(1H-indol-3-yl)-2-(4-methylanilino)propan-1-one (PubChem CID 70324792) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 1-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]-3-(1H-indol-3-yl)-2-(4-methylanilino)propan-1-one.

Molecular Properties

Compound Name1-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]-3-(1H-indol-3-yl)-2-(4-methylanilino)propan-1-one
PubChem CID70324792
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name1-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]-3-(1H-indol-3-yl)-2-(4-methylanilino)propan-1-one
SMILESCOCC1(O)CCN(C(=O)C(Cc2c[nH]c3ccccc23)Nc2ccc(C)cc2)CC1
InChIInChI=1S/C25H31N3O3/c1-18-7-9-20(10-8-18)27-23(15-19-16-26-22-6-4-3-5-21(19)22)24(29)28-13-11-25(30,12-14-28)17-31-2/h3-10,16,23,26-27,30H,11-15,17H2,1-2H3
InChIKeyYFTQGADTSGBVQC-UHFFFAOYSA-N
XLogP3.50
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2-methoxybenzamide
CID 110286402
methyl 3-(1H-indol-3-yl)-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]propanoate
CID 42897011
N-[3-(1H-indol-3-yl)-1-[4-(2-methylpropanoyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide
CID 55647922
N-[3-(1H-indol-3-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-methylpropanamide
CID 42698643
N-[1-(azepan-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 55647817
N-[(2R)-1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylbenzenesulfonamide
CID 7001749
1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propan-1-one
CID 59555577
N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-methoxybenzamide
CID 110286403
N-[1-[3-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]acetamide
CID 166216090
(2R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(1H-indol-3-yl)-2-methylpropan-1-one
CID 7678686
N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,2-dimethylpropanamide
CID 110286392
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]-3-(1H-indol-3-yl)-2-(4-methylanilino)propan-1-one?
The IUPAC name of 1-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]-3-(1H-indol-3-yl)-2-(4-methylanilino)propan-1-one (CID 70324792) is 1-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]-3-(1H-indol-3-yl)-2-(4-methylanilino)propan-1-one.
What is the SMILES notation for 1-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]-3-(1H-indol-3-yl)-2-(4-methylanilino)propan-1-one?
The canonical SMILES for 1-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]-3-(1H-indol-3-yl)-2-(4-methylanilino)propan-1-one is COCC1(O)CCN(C(=O)C(Cc2c[nH]c3ccccc23)Nc2ccc(C)cc2)CC1.
What is the InChIKey of 1-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]-3-(1H-indol-3-yl)-2-(4-methylanilino)propan-1-one?
The InChIKey is YFTQGADTSGBVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-18-7-9-20(10-8-18)27-23(15-19-16-26-22-6-4-3-5-21(19)22)24(29)28-13-11-25(30,12-14-28)17-31-2/h3-10,16,23,26-27,30H,11-15,17H2,1-2H3.
What are the key properties of 1-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]-3-(1H-indol-3-yl)-2-(4-methylanilino)propan-1-one?
1-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]-3-(1H-indol-3-yl)-2-(4-methylanilino)propan-1-one has a molecular weight of 421.54 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]-3-(1H-indol-3-yl)-2-(4-methylanilino)propan-1-one is sourced from PubChem (CID 70324792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).