3-[5-[2-[[2-cyclohexyl-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid

C32H41N3O3 — CID 121438366

IUPAC3-[5-[2-[[2-cyclohexyl-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid
SMILESO=C(O)CCc1c[nH]c2ccc(CC(=O)NC(CC3CCCCC3)c3ccccc3N3CCCCC3)cc12
InChIInChI=1S/C32H41N3O3/c36-31(21-24-13-15-28-27(19-24)25(22-33-28)14-16-32(37)38)34-29(20-23-9-3-1-4-10-23)26-11-5-6-12-30(26)35-17-7-2-8-18-35/h5-6,11-13,15,19,22-23,29,33H,1-4,7-10,14,16-18,20-21H2,(H,34,36)(H,37,38)
InChIKeyXLYRAMYFRQEAFU-UHFFFAOYSA-N
MW515.70 g/mol
LogP6.55
Rot. Bonds10

About 3-[5-[2-[[2-cyclohexyl-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid

3-[5-[2-[[2-cyclohexyl-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid (PubChem CID 121438366) has the molecular formula C32H41N3O3 and a molecular weight of 515.70 g/mol. Its IUPAC name is 3-[5-[2-[[2-cyclohexyl-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[2-[[2-cyclohexyl-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid
PubChem CID121438366
Molecular FormulaC32H41N3O3
Molecular Weight515.70 g/mol
Exact Mass515.31
IUPAC Name3-[5-[2-[[2-cyclohexyl-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid
SMILESO=C(O)CCc1c[nH]c2ccc(CC(=O)NC(CC3CCCCC3)c3ccccc3N3CCCCC3)cc12
InChIInChI=1S/C32H41N3O3/c36-31(21-24-13-15-28-27(19-24)25(22-33-28)14-16-32(37)38)34-29(20-23-9-3-1-4-10-23)26-11-5-6-12-30(26)35-17-7-2-8-18-35/h5-6,11-13,15,19,22-23,29,33H,1-4,7-10,14,16-18,20-21H2,(H,34,36)(H,37,38)
InChIKeyXLYRAMYFRQEAFU-UHFFFAOYSA-N
XLogP6.55
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.70
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[[2-cyclohexyl-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid?
The IUPAC name of 3-[5-[2-[[2-cyclohexyl-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid (CID 121438366) is 3-[5-[2-[[2-cyclohexyl-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-[2-[[2-cyclohexyl-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-[2-[[2-cyclohexyl-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid is O=C(O)CCc1c[nH]c2ccc(CC(=O)NC(CC3CCCCC3)c3ccccc3N3CCCCC3)cc12.
What is the InChIKey of 3-[5-[2-[[2-cyclohexyl-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid?
The InChIKey is XLYRAMYFRQEAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O3/c36-31(21-24-13-15-28-27(19-24)25(22-33-28)14-16-32(37)38)34-29(20-23-9-3-1-4-10-23)26-11-5-6-12-30(26)35-17-7-2-8-18-35/h5-6,11-13,15,19,22-23,29,33H,1-4,7-10,14,16-18,20-21H2,(H,34,36)(H,37,38).
What are the key properties of 3-[5-[2-[[2-cyclohexyl-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid?
3-[5-[2-[[2-cyclohexyl-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid has a molecular weight of 515.70 g/mol, XLogP of 6.55, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[[2-cyclohexyl-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 121438366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).