[(1R)-1-(2-chlorophenyl)ethyl]-[2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]azanium

C22H25ClN3O3+ — CID 8599132

About [(1R)-1-(2-chlorophenyl)ethyl]-[2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]azanium

[(1R)-1-(2-chlorophenyl)ethyl]-[2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]azanium (PubChem CID 8599132) has the molecular formula C22H25ClN3O3+ and a molecular weight of 414.91 g/mol. Its IUPAC name is [(1R)-1-(2-chlorophenyl)ethyl]-[2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]azanium.

Molecular Properties

• Compound Name: [(1R)-1-(2-chlorophenyl)ethyl]-[2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]azanium
• PubChem CID: 8599132
• Molecular Formula: C22H25ClN3O3+
• Molecular Weight: 414.91 g/mol
• Exact Mass: 414.16
• IUPAC Name: [(1R)-1-(2-chlorophenyl)ethyl]-[2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]azanium
• SMILES: COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C[NH2+][C@H](C)c1ccccc1Cl
• InChI: InChI=1S/C22H24ClN3O3/c1-14(16-7-3-5-9-18(16)23)24-13-21(27)26-20(22(28)29-2)11-15-12-25-19-10-6-4-8-17(15)19/h3-10,12,14,20,24-25H,11,13H2,1-2H3,(H,26,27)/p+1/t14-,20+/m1/s1
• InChIKey: QBORTDGSRWJFRG-VLIAUNLRSA-O
• XLogP: 2.35
• TPSA: 87.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.91
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl]-[2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]azanium?

The IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl]-[2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]azanium (CID 8599132) is [(1R)-1-(2-chlorophenyl)ethyl]-[2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]azanium.

What is the SMILES notation for [(1R)-1-(2-chlorophenyl)ethyl]-[2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]azanium?

The canonical SMILES for [(1R)-1-(2-chlorophenyl)ethyl]-[2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]azanium is COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C[NH2+][C@H](C)c1ccccc1Cl.

What is the InChIKey of [(1R)-1-(2-chlorophenyl)ethyl]-[2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]azanium?

The InChIKey is QBORTDGSRWJFRG-VLIAUNLRSA-O. The full InChI is InChI=1S/C22H24ClN3O3/c1-14(16-7-3-5-9-18(16)23)24-13-21(27)26-20(22(28)29-2)11-15-12-25-19-10-6-4-8-17(15)19/h3-10,12,14,20,24-25H,11,13H2,1-2H3,(H,26,27)/p+1/t14-,20+/m1/s1.

What are the key properties of [(1R)-1-(2-chlorophenyl)ethyl]-[2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]azanium?

[(1R)-1-(2-chlorophenyl)ethyl]-[2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]azanium has a molecular weight of 414.91 g/mol, XLogP of 2.35, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2-chlorophenyl)ethyl]-[2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]azanium is sourced from PubChem (CID 8599132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).