(2S)-2-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid

C23H21ClN2O4 — CID 51987888

About (2S)-2-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 51987888) has the molecular formula C23H21ClN2O4 and a molecular weight of 424.88 g/mol. Its IUPAC name is (2S)-2-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 51987888
• Molecular Formula: C23H21ClN2O4
• Molecular Weight: 424.88 g/mol
• Exact Mass: 424.12
• IUPAC Name: (2S)-2-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: COc1ccc(-c2ccc(CN[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)o2)cc1Cl
• InChI: InChI=1S/C23H21ClN2O4/c1-29-22-8-6-14(10-18(22)24)21-9-7-16(30-21)13-26-20(23(27)28)11-15-12-25-19-5-3-2-4-17(15)19/h2-10,12,20,25-26H,11,13H2,1H3,(H,27,28)/t20-/m0/s1
• InChIKey: SHGOKKRQNWJUJL-FQEVSTJZSA-N
• XLogP: 4.88
• TPSA: 87.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.88
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of (2S)-2-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid (CID 51987888) is (2S)-2-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid is COc1ccc(-c2ccc(CN[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)o2)cc1Cl.

What is the InChIKey of (2S)-2-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is SHGOKKRQNWJUJL-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H21ClN2O4/c1-29-22-8-6-14(10-18(22)24)21-9-7-16(30-21)13-26-20(23(27)28)11-15-12-25-19-5-3-2-4-17(15)19/h2-10,12,20,25-26H,11,13H2,1H3,(H,27,28)/t20-/m0/s1.

What are the key properties of (2S)-2-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid?

(2S)-2-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 424.88 g/mol, XLogP of 4.88, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 51987888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).