2-(4-acetyl-N-[2-(1H-indol-3-yl)acetyl]anilino)-N-cyclohexyl-2-thiophen-2-ylacetamide

C30H31N3O3S — CID 3190913

IUPAC2-(4-acetyl-N-[2-(1H-indol-3-yl)acetyl]anilino)-N-cyclohexyl-2-thiophen-2-ylacetamide
SMILESCC(=O)c1ccc(N(C(=O)Cc2c[nH]c3ccccc23)C(C(=O)NC2CCCCC2)c2cccs2)cc1
InChIInChI=1S/C30H31N3O3S/c1-20(34)21-13-15-24(16-14-21)33(28(35)18-22-19-31-26-11-6-5-10-25(22)26)29(27-12-7-17-37-27)30(36)32-23-8-3-2-4-9-23/h5-7,10-17,19,23,29,31H,2-4,8-9,18H2,1H3,(H,32,36)
InChIKeyADPPBIMJWRJFOW-UHFFFAOYSA-N
MW513.66 g/mol
LogP6.20
Rot. Bonds8

About 2-(4-acetyl-N-[2-(1H-indol-3-yl)acetyl]anilino)-N-cyclohexyl-2-thiophen-2-ylacetamide

2-(4-acetyl-N-[2-(1H-indol-3-yl)acetyl]anilino)-N-cyclohexyl-2-thiophen-2-ylacetamide (PubChem CID 3190913) has the molecular formula C30H31N3O3S and a molecular weight of 513.66 g/mol. Its IUPAC name is 2-(4-acetyl-N-[2-(1H-indol-3-yl)acetyl]anilino)-N-cyclohexyl-2-thiophen-2-ylacetamide.

Molecular Properties

Compound Name2-(4-acetyl-N-[2-(1H-indol-3-yl)acetyl]anilino)-N-cyclohexyl-2-thiophen-2-ylacetamide
PubChem CID3190913
Molecular FormulaC30H31N3O3S
Molecular Weight513.66 g/mol
Exact Mass513.21
IUPAC Name2-(4-acetyl-N-[2-(1H-indol-3-yl)acetyl]anilino)-N-cyclohexyl-2-thiophen-2-ylacetamide
SMILESCC(=O)c1ccc(N(C(=O)Cc2c[nH]c3ccccc23)C(C(=O)NC2CCCCC2)c2cccs2)cc1
InChIInChI=1S/C30H31N3O3S/c1-20(34)21-13-15-24(16-14-21)33(28(35)18-22-19-31-26-11-6-5-10-25(22)26)29(27-12-7-17-37-27)30(36)32-23-8-3-2-4-9-23/h5-7,10-17,19,23,29,31H,2-4,8-9,18H2,1H3,(H,32,36)
InChIKeyADPPBIMJWRJFOW-UHFFFAOYSA-N
XLogP6.20
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.66
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-N-[2-(1H-indol-3-yl)acetyl]anilino)-N-cyclohexyl-2-thiophen-2-ylacetamide?
The IUPAC name of 2-(4-acetyl-N-[2-(1H-indol-3-yl)acetyl]anilino)-N-cyclohexyl-2-thiophen-2-ylacetamide (CID 3190913) is 2-(4-acetyl-N-[2-(1H-indol-3-yl)acetyl]anilino)-N-cyclohexyl-2-thiophen-2-ylacetamide.
What is the SMILES notation for 2-(4-acetyl-N-[2-(1H-indol-3-yl)acetyl]anilino)-N-cyclohexyl-2-thiophen-2-ylacetamide?
The canonical SMILES for 2-(4-acetyl-N-[2-(1H-indol-3-yl)acetyl]anilino)-N-cyclohexyl-2-thiophen-2-ylacetamide is CC(=O)c1ccc(N(C(=O)Cc2c[nH]c3ccccc23)C(C(=O)NC2CCCCC2)c2cccs2)cc1.
What is the InChIKey of 2-(4-acetyl-N-[2-(1H-indol-3-yl)acetyl]anilino)-N-cyclohexyl-2-thiophen-2-ylacetamide?
The InChIKey is ADPPBIMJWRJFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O3S/c1-20(34)21-13-15-24(16-14-21)33(28(35)18-22-19-31-26-11-6-5-10-25(22)26)29(27-12-7-17-37-27)30(36)32-23-8-3-2-4-9-23/h5-7,10-17,19,23,29,31H,2-4,8-9,18H2,1H3,(H,32,36).
What are the key properties of 2-(4-acetyl-N-[2-(1H-indol-3-yl)acetyl]anilino)-N-cyclohexyl-2-thiophen-2-ylacetamide?
2-(4-acetyl-N-[2-(1H-indol-3-yl)acetyl]anilino)-N-cyclohexyl-2-thiophen-2-ylacetamide has a molecular weight of 513.66 g/mol, XLogP of 6.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-N-[2-(1H-indol-3-yl)acetyl]anilino)-N-cyclohexyl-2-thiophen-2-ylacetamide is sourced from PubChem (CID 3190913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).