2-[2-methyl-3-[[3-(3-oxopiperazin-1-yl)propylamino]methyl]indol-1-yl]acetamide

C19H27N5O2 — CID 46998836

IUPAC2-[2-methyl-3-[[3-(3-oxopiperazin-1-yl)propylamino]methyl]indol-1-yl]acetamide
SMILESCc1c(CNCCCN2CCNC(=O)C2)c2ccccc2n1CC(N)=O
InChIInChI=1S/C19H27N5O2/c1-14-16(11-21-7-4-9-23-10-8-22-19(26)13-23)15-5-2-3-6-17(15)24(14)12-18(20)25/h2-3,5-6,21H,4,7-13H2,1H3,(H2,20,25)(H,22,26)
InChIKeyIAINIKJFPZKHQP-UHFFFAOYSA-N
MW357.46 g/mol
LogP0.35
Rot. Bonds8

About 2-[2-methyl-3-[[3-(3-oxopiperazin-1-yl)propylamino]methyl]indol-1-yl]acetamide

2-[2-methyl-3-[[3-(3-oxopiperazin-1-yl)propylamino]methyl]indol-1-yl]acetamide (PubChem CID 46998836) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 2-[2-methyl-3-[[3-(3-oxopiperazin-1-yl)propylamino]methyl]indol-1-yl]acetamide.

Molecular Properties

Compound Name2-[2-methyl-3-[[3-(3-oxopiperazin-1-yl)propylamino]methyl]indol-1-yl]acetamide
PubChem CID46998836
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name2-[2-methyl-3-[[3-(3-oxopiperazin-1-yl)propylamino]methyl]indol-1-yl]acetamide
SMILESCc1c(CNCCCN2CCNC(=O)C2)c2ccccc2n1CC(N)=O
InChIInChI=1S/C19H27N5O2/c1-14-16(11-21-7-4-9-23-10-8-22-19(26)13-23)15-5-2-3-6-17(15)24(14)12-18(20)25/h2-3,5-6,21H,4,7-13H2,1H3,(H2,20,25)(H,22,26)
InChIKeyIAINIKJFPZKHQP-UHFFFAOYSA-N
XLogP0.35
TPSA92.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-3-[[3-(3-oxopiperazin-1-yl)propylamino]methyl]indol-1-yl]acetamide?
The IUPAC name of 2-[2-methyl-3-[[3-(3-oxopiperazin-1-yl)propylamino]methyl]indol-1-yl]acetamide (CID 46998836) is 2-[2-methyl-3-[[3-(3-oxopiperazin-1-yl)propylamino]methyl]indol-1-yl]acetamide.
What is the SMILES notation for 2-[2-methyl-3-[[3-(3-oxopiperazin-1-yl)propylamino]methyl]indol-1-yl]acetamide?
The canonical SMILES for 2-[2-methyl-3-[[3-(3-oxopiperazin-1-yl)propylamino]methyl]indol-1-yl]acetamide is Cc1c(CNCCCN2CCNC(=O)C2)c2ccccc2n1CC(N)=O.
What is the InChIKey of 2-[2-methyl-3-[[3-(3-oxopiperazin-1-yl)propylamino]methyl]indol-1-yl]acetamide?
The InChIKey is IAINIKJFPZKHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-14-16(11-21-7-4-9-23-10-8-22-19(26)13-23)15-5-2-3-6-17(15)24(14)12-18(20)25/h2-3,5-6,21H,4,7-13H2,1H3,(H2,20,25)(H,22,26).
What are the key properties of 2-[2-methyl-3-[[3-(3-oxopiperazin-1-yl)propylamino]methyl]indol-1-yl]acetamide?
2-[2-methyl-3-[[3-(3-oxopiperazin-1-yl)propylamino]methyl]indol-1-yl]acetamide has a molecular weight of 357.46 g/mol, XLogP of 0.35, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-3-[[3-(3-oxopiperazin-1-yl)propylamino]methyl]indol-1-yl]acetamide is sourced from PubChem (CID 46998836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).