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

C22H32N4O2 — CID 156605772

IUPAC(3-ethyl-1H-indol-2-yl)-[3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCCc1c(C(=O)N2CC(CO)C(CN3CCN(C)CC3)C2)[nH]c2ccccc12
InChIInChI=1S/C22H32N4O2/c1-3-18-19-6-4-5-7-20(19)23-21(18)22(28)26-13-16(17(14-26)15-27)12-25-10-8-24(2)9-11-25/h4-7,16-17,23,27H,3,8-15H2,1-2H3
InChIKeyCBCCKBKANBAIRF-UHFFFAOYSA-N
MW384.52 g/mol
LogP1.66
Rot. Bonds5

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

(3-ethyl-1H-indol-2-yl)-[3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 156605772) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is (3-ethyl-1H-indol-2-yl)-[3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-ethyl-1H-indol-2-yl)-[3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
PubChem CID156605772
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Name(3-ethyl-1H-indol-2-yl)-[3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCCc1c(C(=O)N2CC(CO)C(CN3CCN(C)CC3)C2)[nH]c2ccccc12
InChIInChI=1S/C22H32N4O2/c1-3-18-19-6-4-5-7-20(19)23-21(18)22(28)26-13-16(17(14-26)15-27)12-25-10-8-24(2)9-11-25/h4-7,16-17,23,27H,3,8-15H2,1-2H3
InChIKeyCBCCKBKANBAIRF-UHFFFAOYSA-N
XLogP1.66
TPSA62.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (3-ethyl-1H-indol-2-yl)-[3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 156606885
(3-ethyl-1H-indol-2-yl)-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124749836
(3-ethyl-1H-indol-2-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone
CID 119059382
[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 72862196
[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone
CID 72864038
3-(1H-benzimidazol-2-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
CID 72937446
[3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 156605951
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3-ethyl-1H-indol-2-yl)methanone
CID 74245990
[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 70774274
3-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]-1H-pyridazin-6-one
CID 72899836
N-[1-(3-ethyl-1H-indole-2-carbonyl)piperidin-4-yl]methanesulfonamide
CID 50971502
(3-ethoxyphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 70777017

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-1H-indol-2-yl)-[3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (3-ethyl-1H-indol-2-yl)-[3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone (CID 156605772) is (3-ethyl-1H-indol-2-yl)-[3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-ethyl-1H-indol-2-yl)-[3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-ethyl-1H-indol-2-yl)-[3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone is CCc1c(C(=O)N2CC(CO)C(CN3CCN(C)CC3)C2)[nH]c2ccccc12.
What is the InChIKey of (3-ethyl-1H-indol-2-yl)-[3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is CBCCKBKANBAIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-3-18-19-6-4-5-7-20(19)23-21(18)22(28)26-13-16(17(14-26)15-27)12-25-10-8-24(2)9-11-25/h4-7,16-17,23,27H,3,8-15H2,1-2H3.
What are the key properties of (3-ethyl-1H-indol-2-yl)-[3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone?
(3-ethyl-1H-indol-2-yl)-[3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 384.52 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-1H-indol-2-yl)-[3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 156605772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).