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

C36H41N5O2S — CID 10232566

IUPAC1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N-methyl-2-N-(3-thiomorpholin-4-ylpropyl)benzene-1,2-dicarboxamide
SMILESCN(CCc1c[nH]c2ccccc12)C(=O)c1ccccc1C(=O)N(CCCN1CCSCC1)CCc1c[nH]c2ccccc12
InChIInChI=1S/C36H41N5O2S/c1-39(19-15-27-25-37-33-13-6-4-9-29(27)33)35(42)31-11-2-3-12-32(31)36(43)41(18-8-17-40-21-23-44-24-22-40)20-16-28-26-38-34-14-7-5-10-30(28)34/h2-7,9-14,25-26,37-38H,8,15-24H2,1H3
InChIKeyPLLWRXKRZRSORW-UHFFFAOYSA-N
MW607.82 g/mol
LogP6.09
Rot. Bonds12

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

1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N-methyl-2-N-(3-thiomorpholin-4-ylpropyl)benzene-1,2-dicarboxamide (PubChem CID 10232566) has the molecular formula C36H41N5O2S and a molecular weight of 607.82 g/mol. Its IUPAC name is 1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N-methyl-2-N-(3-thiomorpholin-4-ylpropyl)benzene-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N-methyl-2-N-(3-thiomorpholin-4-ylpropyl)benzene-1,2-dicarboxamide
PubChem CID10232566
Molecular FormulaC36H41N5O2S
Molecular Weight607.82 g/mol
Exact Mass607.30
IUPAC Name1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N-methyl-2-N-(3-thiomorpholin-4-ylpropyl)benzene-1,2-dicarboxamide
SMILESCN(CCc1c[nH]c2ccccc12)C(=O)c1ccccc1C(=O)N(CCCN1CCSCC1)CCc1c[nH]c2ccccc12
InChIInChI=1S/C36H41N5O2S/c1-39(19-15-27-25-37-33-13-6-4-9-29(27)33)35(42)31-11-2-3-12-32(31)36(43)41(18-8-17-40-21-23-44-24-22-40)20-16-28-26-38-34-14-7-5-10-30(28)34/h2-7,9-14,25-26,37-38H,8,15-24H2,1H3
InChIKeyPLLWRXKRZRSORW-UHFFFAOYSA-N
XLogP6.09
TPSA75.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.82
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
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)-N-methyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 63208732
2-chloro-N-[2-(1H-indol-3-yl)ethyl]-N-methylacetamide
CID 82087538
N-[2-(1H-indol-3-yl)ethyl]-N,3-dimethylbenzamide
CID 11493048
5-[2-(1H-indol-3-yl)ethyl-methylamino]-5-oxopentanoic acid
CID 23336462
N-[2-(1H-indol-3-yl)ethyl]-N-methylcyclopentanecarboxamide
CID 110733076
1-[2-(1H-indol-3-yl)ethyl]-1-methyl-3-propylurea
CID 110749017
3-(4-piperazin-1-ylbutyl)-1H-indole
CID 95465204
N-[2-(1H-indol-3-yl)ethyl]-N-methyl-4-pyridin-4-ylbenzamide
CID 44587808
N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]naphthalene-1-carboxamide
CID 1057302
2-chloro-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]benzamide
CID 1057301

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N-methyl-2-N-(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-methyl-2-N-(3-thiomorpholin-4-ylpropyl)benzene-1,2-dicarboxamide (CID 10232566) is 1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N-methyl-2-N-(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-methyl-2-N-(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-methyl-2-N-(3-thiomorpholin-4-ylpropyl)benzene-1,2-dicarboxamide is CN(CCc1c[nH]c2ccccc12)C(=O)c1ccccc1C(=O)N(CCCN1CCSCC1)CCc1c[nH]c2ccccc12.
What is the InChIKey of 1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N-methyl-2-N-(3-thiomorpholin-4-ylpropyl)benzene-1,2-dicarboxamide?
The InChIKey is PLLWRXKRZRSORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5O2S/c1-39(19-15-27-25-37-33-13-6-4-9-29(27)33)35(42)31-11-2-3-12-32(31)36(43)41(18-8-17-40-21-23-44-24-22-40)20-16-28-26-38-34-14-7-5-10-30(28)34/h2-7,9-14,25-26,37-38H,8,15-24H2,1H3.
What are the key properties of 1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N-methyl-2-N-(3-thiomorpholin-4-ylpropyl)benzene-1,2-dicarboxamide?
1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N-methyl-2-N-(3-thiomorpholin-4-ylpropyl)benzene-1,2-dicarboxamide has a molecular weight of 607.82 g/mol, XLogP of 6.09, 12 rotatable bonds, 2 hydrogen bond donors, and 4 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-methyl-2-N-(3-thiomorpholin-4-ylpropyl)benzene-1,2-dicarboxamide is sourced from PubChem (CID 10232566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).