1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N,2-N-bis(3-thiomorpholin-4-ylpropyl)benzene-1,2-dicarboxamide

C42H52N6O2S2 — CID 10305816

IUPAC1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N,2-N-bis(3-thiomorpholin-4-ylpropyl)benzene-1,2-dicarboxamide
SMILESO=C(c1ccccc1C(=O)N(CCCN1CCSCC1)CCc1c[nH]c2ccccc12)N(CCCN1CCSCC1)CCc1c[nH]c2ccccc12
InChIInChI=1S/C42H52N6O2S2/c49-41(47(19-7-17-45-23-27-51-28-24-45)21-15-33-31-43-39-13-5-3-9-35(33)39)37-11-1-2-12-38(37)42(50)48(20-8-18-46-25-29-52-30-26-46)22-16-34-32-44-40-14-6-4-10-36(34)40/h1-6,9-14,31-32,43-44H,7-8,15-30H2
InChIKeyGPYAAZVGXFVYBF-UHFFFAOYSA-N
MW737.05 g/mol
LogP6.90
Rot. Bonds16

About 1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N,2-N-bis(3-thiomorpholin-4-ylpropyl)benzene-1,2-dicarboxamide

1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N,2-N-bis(3-thiomorpholin-4-ylpropyl)benzene-1,2-dicarboxamide (PubChem CID 10305816) has the molecular formula C42H52N6O2S2 and a molecular weight of 737.05 g/mol. Its IUPAC name is 1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N,2-N-bis(3-thiomorpholin-4-ylpropyl)benzene-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N,2-N-bis(3-thiomorpholin-4-ylpropyl)benzene-1,2-dicarboxamide
PubChem CID10305816
Molecular FormulaC42H52N6O2S2
Molecular Weight737.05 g/mol
Exact Mass736.36
IUPAC Name1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N,2-N-bis(3-thiomorpholin-4-ylpropyl)benzene-1,2-dicarboxamide
SMILESO=C(c1ccccc1C(=O)N(CCCN1CCSCC1)CCc1c[nH]c2ccccc12)N(CCCN1CCSCC1)CCc1c[nH]c2ccccc12
InChIInChI=1S/C42H52N6O2S2/c49-41(47(19-7-17-45-23-27-51-28-24-45)21-15-33-31-43-39-13-5-3-9-35(33)39)37-11-1-2-12-38(37)42(50)48(20-8-18-46-25-29-52-30-26-46)22-16-34-32-44-40-14-6-4-10-36(34)40/h1-6,9-14,31-32,43-44H,7-8,15-30H2
InChIKeyGPYAAZVGXFVYBF-UHFFFAOYSA-N
XLogP6.90
TPSA78.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.05
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N,2-N-bis(3-thiomorpholin-4-ylpropyl)benzene-1,2-dicarboxamide?
The IUPAC name of 1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N,2-N-bis(3-thiomorpholin-4-ylpropyl)benzene-1,2-dicarboxamide (CID 10305816) is 1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N,2-N-bis(3-thiomorpholin-4-ylpropyl)benzene-1,2-dicarboxamide.
What is the SMILES notation for 1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N,2-N-bis(3-thiomorpholin-4-ylpropyl)benzene-1,2-dicarboxamide?
The canonical SMILES for 1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N,2-N-bis(3-thiomorpholin-4-ylpropyl)benzene-1,2-dicarboxamide is O=C(c1ccccc1C(=O)N(CCCN1CCSCC1)CCc1c[nH]c2ccccc12)N(CCCN1CCSCC1)CCc1c[nH]c2ccccc12.
What is the InChIKey of 1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N,2-N-bis(3-thiomorpholin-4-ylpropyl)benzene-1,2-dicarboxamide?
The InChIKey is GPYAAZVGXFVYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52N6O2S2/c49-41(47(19-7-17-45-23-27-51-28-24-45)21-15-33-31-43-39-13-5-3-9-35(33)39)37-11-1-2-12-38(37)42(50)48(20-8-18-46-25-29-52-30-26-46)22-16-34-32-44-40-14-6-4-10-36(34)40/h1-6,9-14,31-32,43-44H,7-8,15-30H2.
What are the key properties of 1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N,2-N-bis(3-thiomorpholin-4-ylpropyl)benzene-1,2-dicarboxamide?
1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N,2-N-bis(3-thiomorpholin-4-ylpropyl)benzene-1,2-dicarboxamide has a molecular weight of 737.05 g/mol, XLogP of 6.90, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N,2-N-bis(3-thiomorpholin-4-ylpropyl)benzene-1,2-dicarboxamide is sourced from PubChem (CID 10305816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).