N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-2-thiophen-2-ylacetamide

C30H33N3O3S — CID 3190924

IUPACN-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-2-thiophen-2-ylacetamide
SMILESCOc1cccc(CN(C(=O)Cc2c[nH]c3ccccc23)C(C(=O)NC2CCCCC2)c2cccs2)c1
InChIInChI=1S/C30H33N3O3S/c1-36-24-12-7-9-21(17-24)20-33(28(34)18-22-19-31-26-14-6-5-13-25(22)26)29(27-15-8-16-37-27)30(35)32-23-10-3-2-4-11-23/h5-9,12-17,19,23,29,31H,2-4,10-11,18,20H2,1H3,(H,32,35)
InChIKeyPRPPQRJXAZKPDD-UHFFFAOYSA-N
MW515.68 g/mol
LogP6.00
Rot. Bonds9

About N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-2-thiophen-2-ylacetamide

N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-2-thiophen-2-ylacetamide (PubChem CID 3190924) has the molecular formula C30H33N3O3S and a molecular weight of 515.68 g/mol. Its IUPAC name is N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-2-thiophen-2-ylacetamide
PubChem CID3190924
Molecular FormulaC30H33N3O3S
Molecular Weight515.68 g/mol
Exact Mass515.22
IUPAC NameN-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-2-thiophen-2-ylacetamide
SMILESCOc1cccc(CN(C(=O)Cc2c[nH]c3ccccc23)C(C(=O)NC2CCCCC2)c2cccs2)c1
InChIInChI=1S/C30H33N3O3S/c1-36-24-12-7-9-21(17-24)20-33(28(34)18-22-19-31-26-14-6-5-13-25(22)26)29(27-15-8-16-37-27)30(35)32-23-10-3-2-4-11-23/h5-9,12-17,19,23,29,31H,2-4,10-11,18,20H2,1H3,(H,32,35)
InChIKeyPRPPQRJXAZKPDD-UHFFFAOYSA-N
XLogP6.00
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.68
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-2-thiophen-2-ylacetamide?
The IUPAC name of N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-2-thiophen-2-ylacetamide (CID 3190924) is N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-2-thiophen-2-ylacetamide is COc1cccc(CN(C(=O)Cc2c[nH]c3ccccc23)C(C(=O)NC2CCCCC2)c2cccs2)c1.
What is the InChIKey of N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-2-thiophen-2-ylacetamide?
The InChIKey is PRPPQRJXAZKPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3S/c1-36-24-12-7-9-21(17-24)20-33(28(34)18-22-19-31-26-14-6-5-13-25(22)26)29(27-15-8-16-37-27)30(35)32-23-10-3-2-4-11-23/h5-9,12-17,19,23,29,31H,2-4,10-11,18,20H2,1H3,(H,32,35).
What are the key properties of N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-2-thiophen-2-ylacetamide?
N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-2-thiophen-2-ylacetamide has a molecular weight of 515.68 g/mol, XLogP of 6.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 3190924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).