2-[3-[(4-but-3-ynylpiperazin-1-yl)methyl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone

C24H32N4O — CID 16673977

IUPAC2-[3-[(4-but-3-ynylpiperazin-1-yl)methyl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone
SMILESC#CCCN1CCN(Cc2c(C)n(CC(=O)N3CCCC3)c3ccccc23)CC1
InChIInChI=1S/C24H32N4O/c1-3-4-11-25-14-16-26(17-15-25)18-22-20(2)28(23-10-6-5-9-21(22)23)19-24(29)27-12-7-8-13-27/h1,5-6,9-10H,4,7-8,11-19H2,2H3
InChIKeyXNFJXPQRVCCHPQ-UHFFFAOYSA-N
MW392.55 g/mol
LogP2.71
Rot. Bonds6

About 2-[3-[(4-but-3-ynylpiperazin-1-yl)methyl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone

2-[3-[(4-but-3-ynylpiperazin-1-yl)methyl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 16673977) has the molecular formula C24H32N4O and a molecular weight of 392.55 g/mol. Its IUPAC name is 2-[3-[(4-but-3-ynylpiperazin-1-yl)methyl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[3-[(4-but-3-ynylpiperazin-1-yl)methyl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID16673977
Molecular FormulaC24H32N4O
Molecular Weight392.55 g/mol
Exact Mass392.26
IUPAC Name2-[3-[(4-but-3-ynylpiperazin-1-yl)methyl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone
SMILESC#CCCN1CCN(Cc2c(C)n(CC(=O)N3CCCC3)c3ccccc23)CC1
InChIInChI=1S/C24H32N4O/c1-3-4-11-25-14-16-26(17-15-25)18-22-20(2)28(23-10-6-5-9-21(22)23)19-24(29)27-12-7-8-13-27/h1,5-6,9-10H,4,7-8,11-19H2,2H3
InChIKeyXNFJXPQRVCCHPQ-UHFFFAOYSA-N
XLogP2.71
TPSA31.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-[(4-but-3-ynylpiperazin-1-yl)methyl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone with MolForge

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Related Compounds

2-carbazol-9-yl-1-pyrrolidin-1-ylethanone
CID 67925935
2-(3-acetyl-2-methylindol-1-yl)-1-piperidin-1-ylethanone
CID 3159855
4-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)quinolin-2-one
CID 39768041
2-(1,2-dimethylindol-3-yl)-1-piperidin-1-ylethanone
CID 110768819
1-(2-oxo-2-piperidin-1-ylethyl)quinazoline-2,4-dione
CID 36865914
1-[2-(azocan-1-yl)-2-oxoethyl]quinazoline-2,4-dione
CID 17437474
1-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]quinazoline-2,4-dione
CID 30470000
2-[4-[(2-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 112800157
1-[4-[2-(3-bromo-2-methylindol-1-yl)acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 52660719
2-(3-methylindol-1-yl)-1-piperidin-1-ylethanone
CID 49371096
3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
CID 15999504
1-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-ethylquinazoline-2,4-dione
CID 55435124

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-but-3-ynylpiperazin-1-yl)methyl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[3-[(4-but-3-ynylpiperazin-1-yl)methyl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone (CID 16673977) is 2-[3-[(4-but-3-ynylpiperazin-1-yl)methyl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[3-[(4-but-3-ynylpiperazin-1-yl)methyl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[3-[(4-but-3-ynylpiperazin-1-yl)methyl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone is C#CCCN1CCN(Cc2c(C)n(CC(=O)N3CCCC3)c3ccccc23)CC1.
What is the InChIKey of 2-[3-[(4-but-3-ynylpiperazin-1-yl)methyl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is XNFJXPQRVCCHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O/c1-3-4-11-25-14-16-26(17-15-25)18-22-20(2)28(23-10-6-5-9-21(22)23)19-24(29)27-12-7-8-13-27/h1,5-6,9-10H,4,7-8,11-19H2,2H3.
What are the key properties of 2-[3-[(4-but-3-ynylpiperazin-1-yl)methyl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone?
2-[3-[(4-but-3-ynylpiperazin-1-yl)methyl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 392.55 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-but-3-ynylpiperazin-1-yl)methyl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 16673977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).