1-[3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone

C21H30N4O2 — CID 156606885

IUPAC1-[3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone
SMILESCN1CCN(CC2CN(C(=O)Cc3c[nH]c4ccccc34)CC2CO)CC1
InChIInChI=1S/C21H30N4O2/c1-23-6-8-24(9-7-23)12-17-13-25(14-18(17)15-26)21(27)10-16-11-22-20-5-3-2-4-19(16)20/h2-5,11,17-18,22,26H,6-10,12-15H2,1H3
InChIKeyJWTPWMDPYZEFHW-UHFFFAOYSA-N
MW370.50 g/mol
LogP1.02
Rot. Bonds5

About 1-[3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone

1-[3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone (PubChem CID 156606885) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone
PubChem CID156606885
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name1-[3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone
SMILESCN1CCN(CC2CN(C(=O)Cc3c[nH]c4ccccc34)CC2CO)CC1
InChIInChI=1S/C21H30N4O2/c1-23-6-8-24(9-7-23)12-17-13-25(14-18(17)15-26)21(27)10-16-11-22-20-5-3-2-4-19(16)20/h2-5,11,17-18,22,26H,6-10,12-15H2,1H3
InChIKeyJWTPWMDPYZEFHW-UHFFFAOYSA-N
XLogP1.02
TPSA62.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dimethylpyrrolidin-1-yl)-2-(1H-indol-3-yl)ethanone
CID 79036611
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(1H-indol-3-yl)ethanone
CID 106671580
2-[4-(dimethylamino)phenyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone
CID 72894902
2-(1H-indol-3-yl)-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethanone
CID 113003641
1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 70707825
2-(1H-indol-3-yl)-1-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]ethanone
CID 110412445
1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-(1H-indol-3-yl)ethanone
CID 71099604
2-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 78793992
2-(1H-indol-3-yl)-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone
CID 56789126
2-(1H-indol-3-yl)-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethanone
CID 113073681
(3S,4S)-1-[2-(1H-indol-3-yl)acetyl]-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide
CID 110203597
N,N-diethyl-2-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]acetamide
CID 51263125

Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone?
The IUPAC name of 1-[3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone (CID 156606885) is 1-[3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone.
What is the SMILES notation for 1-[3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone?
The canonical SMILES for 1-[3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone is CN1CCN(CC2CN(C(=O)Cc3c[nH]c4ccccc34)CC2CO)CC1.
What is the InChIKey of 1-[3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone?
The InChIKey is JWTPWMDPYZEFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-23-6-8-24(9-7-23)12-17-13-25(14-18(17)15-26)21(27)10-16-11-22-20-5-3-2-4-19(16)20/h2-5,11,17-18,22,26H,6-10,12-15H2,1H3.
What are the key properties of 1-[3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone?
1-[3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone has a molecular weight of 370.50 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone is sourced from PubChem (CID 156606885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).