[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl]azanium

C27H30N3O2+ — CID 8644936

About [(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl]azanium

[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl]azanium (PubChem CID 8644936) has the molecular formula C27H30N3O2+ and a molecular weight of 428.56 g/mol. Its IUPAC name is [(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl]azanium.

Molecular Properties

• Compound Name: [(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl]azanium
• PubChem CID: 8644936
• Molecular Formula: C27H30N3O2+
• Molecular Weight: 428.56 g/mol
• Exact Mass: 428.23
• IUPAC Name: [(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl]azanium
• SMILES: COc1ccc([C@H](C[NH2+][C@H](C)C(=O)Nc2ccc(C)cc2)c2c[nH]c3ccccc23)cc1
• InChI: InChI=1S/C27H29N3O2/c1-18-8-12-21(13-9-18)30-27(31)19(2)28-16-24(20-10-14-22(32-3)15-11-20)25-17-29-26-7-5-4-6-23(25)26/h4-15,17,19,24,28-29H,16H2,1-3H3,(H,30,31)/p+1/t19-,24+/m1/s1
• InChIKey: JVPPGPNUOKGVNX-DVECYGJZSA-O
• XLogP: 4.21
• TPSA: 70.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.56
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl]azanium?

The IUPAC name of [(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl]azanium (CID 8644936) is [(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl]azanium.

What is the SMILES notation for [(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl]azanium?

The canonical SMILES for [(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl]azanium is COc1ccc([C@H](C[NH2+][C@H](C)C(=O)Nc2ccc(C)cc2)c2c[nH]c3ccccc23)cc1.

What is the InChIKey of [(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl]azanium?

The InChIKey is JVPPGPNUOKGVNX-DVECYGJZSA-O. The full InChI is InChI=1S/C27H29N3O2/c1-18-8-12-21(13-9-18)30-27(31)19(2)28-16-24(20-10-14-22(32-3)15-11-20)25-17-29-26-7-5-4-6-23(25)26/h4-15,17,19,24,28-29H,16H2,1-3H3,(H,30,31)/p+1/t19-,24+/m1/s1.

What are the key properties of [(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl]azanium?

[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl]azanium has a molecular weight of 428.56 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 8644936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).