2-N-[2-(4-acetylpiperazin-1-yl)ethyl]-1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N-methylbenzene-1,2-dicarboxamide

C37H42N6O3 — CID 10232758

IUPAC2-N-[2-(4-acetylpiperazin-1-yl)ethyl]-1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N-methylbenzene-1,2-dicarboxamide
SMILESCC(=O)N1CCN(CCN(CCc2c[nH]c3ccccc23)C(=O)c2ccccc2C(=O)N(C)CCc2c[nH]c3ccccc23)CC1
InChIInChI=1S/C37H42N6O3/c1-27(44)42-22-19-41(20-23-42)21-24-43(18-16-29-26-39-35-14-8-6-10-31(29)35)37(46)33-12-4-3-11-32(33)36(45)40(2)17-15-28-25-38-34-13-7-5-9-30(28)34/h3-14,25-26,38-39H,15-24H2,1-2H3
InChIKeyBJXDPPWSPDZSSE-UHFFFAOYSA-N
MW618.78 g/mol
LogP4.81
Rot. Bonds11

About 2-N-[2-(4-acetylpiperazin-1-yl)ethyl]-1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N-methylbenzene-1,2-dicarboxamide

2-N-[2-(4-acetylpiperazin-1-yl)ethyl]-1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N-methylbenzene-1,2-dicarboxamide (PubChem CID 10232758) has the molecular formula C37H42N6O3 and a molecular weight of 618.78 g/mol. Its IUPAC name is 2-N-[2-(4-acetylpiperazin-1-yl)ethyl]-1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N-methylbenzene-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-[2-(4-acetylpiperazin-1-yl)ethyl]-1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N-methylbenzene-1,2-dicarboxamide
PubChem CID10232758
Molecular FormulaC37H42N6O3
Molecular Weight618.78 g/mol
Exact Mass618.33
IUPAC Name2-N-[2-(4-acetylpiperazin-1-yl)ethyl]-1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N-methylbenzene-1,2-dicarboxamide
SMILESCC(=O)N1CCN(CCN(CCc2c[nH]c3ccccc23)C(=O)c2ccccc2C(=O)N(C)CCc2c[nH]c3ccccc23)CC1
InChIInChI=1S/C37H42N6O3/c1-27(44)42-22-19-41(20-23-42)21-24-43(18-16-29-26-39-35-14-8-6-10-31(29)35)37(46)33-12-4-3-11-32(33)36(45)40(2)17-15-28-25-38-34-13-7-5-9-30(28)34/h3-14,25-26,38-39H,15-24H2,1-2H3
InChIKeyBJXDPPWSPDZSSE-UHFFFAOYSA-N
XLogP4.81
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.78
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N-methyl-2-N-(3-thiomorpholin-4-ylpropyl)benzene-1,2-dicarboxamide
CID 10232566
acetic acid;2-N-[2-[4-[N'-(furan-2-ylmethyl)-N-(2-methylsulfanylethyl)carbamimidoyl]piperazin-1-yl]ethyl]-1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N-methylbenzene-1,2-dicarboxamide
CID 10123532
2-(1H-indol-3-yl)-1-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]ethanone
CID 110412445
N-(2,6-dimethylphenyl)-4-[2-(1H-indol-3-yl)ethyl]piperazine-1-carboxamide
CID 113109766
2-(1H-indol-3-yl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 63208732
3-[acetyl-[2-(1H-indol-3-yl)ethyl]amino]-N-[(2-methylphenyl)methyl]propanamide
CID 113121754
N-[2-(1H-indol-3-yl)ethyl]-N,3-dimethylbenzamide
CID 11493048
2-(4-acetylpiperazin-1-yl)-N-[2-(1H-indol-3-yl)ethyl]-2-oxoacetamide
CID 108508463
cyclopropyl-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]methanone
CID 110602085
2-chloro-N-[2-(1H-indol-3-yl)ethyl]-N-methylacetamide
CID 82087538
tert-butyl 4-[2-(1H-indol-3-yl)ethyl]piperazine-1-carboxylate
CID 50999126
N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]naphthalene-1-carboxamide
CID 1057302

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(4-acetylpiperazin-1-yl)ethyl]-1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N-methylbenzene-1,2-dicarboxamide?
The IUPAC name of 2-N-[2-(4-acetylpiperazin-1-yl)ethyl]-1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N-methylbenzene-1,2-dicarboxamide (CID 10232758) is 2-N-[2-(4-acetylpiperazin-1-yl)ethyl]-1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N-methylbenzene-1,2-dicarboxamide.
What is the SMILES notation for 2-N-[2-(4-acetylpiperazin-1-yl)ethyl]-1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N-methylbenzene-1,2-dicarboxamide?
The canonical SMILES for 2-N-[2-(4-acetylpiperazin-1-yl)ethyl]-1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N-methylbenzene-1,2-dicarboxamide is CC(=O)N1CCN(CCN(CCc2c[nH]c3ccccc23)C(=O)c2ccccc2C(=O)N(C)CCc2c[nH]c3ccccc23)CC1.
What is the InChIKey of 2-N-[2-(4-acetylpiperazin-1-yl)ethyl]-1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N-methylbenzene-1,2-dicarboxamide?
The InChIKey is BJXDPPWSPDZSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N6O3/c1-27(44)42-22-19-41(20-23-42)21-24-43(18-16-29-26-39-35-14-8-6-10-31(29)35)37(46)33-12-4-3-11-32(33)36(45)40(2)17-15-28-25-38-34-13-7-5-9-30(28)34/h3-14,25-26,38-39H,15-24H2,1-2H3.
What are the key properties of 2-N-[2-(4-acetylpiperazin-1-yl)ethyl]-1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N-methylbenzene-1,2-dicarboxamide?
2-N-[2-(4-acetylpiperazin-1-yl)ethyl]-1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N-methylbenzene-1,2-dicarboxamide has a molecular weight of 618.78 g/mol, XLogP of 4.81, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(4-acetylpiperazin-1-yl)ethyl]-1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N-methylbenzene-1,2-dicarboxamide is sourced from PubChem (CID 10232758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).