methyl (2S)-2-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methylamino]-3-(1H-indol-3-yl)propanoate;hydrochloride

C27H23ClN2O6 — CID 86582533

About methyl (2S)-2-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methylamino]-3-(1H-indol-3-yl)propanoate;hydrochloride

methyl (2S)-2-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methylamino]-3-(1H-indol-3-yl)propanoate;hydrochloride (PubChem CID 86582533) has the molecular formula C27H23ClN2O6 and a molecular weight of 506.94 g/mol. Its IUPAC name is methyl (2S)-2-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methylamino]-3-(1H-indol-3-yl)propanoate;hydrochloride.

Molecular Properties

• Compound Name: methyl (2S)-2-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methylamino]-3-(1H-indol-3-yl)propanoate;hydrochloride
• PubChem CID: 86582533
• Molecular Formula: C27H23ClN2O6
• Molecular Weight: 506.94 g/mol
• Exact Mass: 506.12
• IUPAC Name: methyl (2S)-2-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methylamino]-3-(1H-indol-3-yl)propanoate;hydrochloride
• SMILES: COC(=O)[C@H](Cc1c[nH]c2ccccc12)NCc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O.Cl
• InChI: InChI=1S/C27H22N2O6.ClH/c1-35-27(34)20(11-15-13-29-19-7-3-2-5-16(15)19)28-12-14-9-18-24(22(31)10-14)26(33)23-17(25(18)32)6-4-8-21(23)30;/h2-10,13,20,28-31H,11-12H2,1H3;1H/t20-;/m0./s1
• InChIKey: RCCNQLBYCOPNBT-BDQAORGHSA-N
• XLogP: 3.65
• TPSA: 128.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.94
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methylamino]-3-(1H-indol-3-yl)propanoate;hydrochloride?

The IUPAC name of methyl (2S)-2-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methylamino]-3-(1H-indol-3-yl)propanoate;hydrochloride (CID 86582533) is methyl (2S)-2-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methylamino]-3-(1H-indol-3-yl)propanoate;hydrochloride.

What is the SMILES notation for methyl (2S)-2-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methylamino]-3-(1H-indol-3-yl)propanoate;hydrochloride?

The canonical SMILES for methyl (2S)-2-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methylamino]-3-(1H-indol-3-yl)propanoate;hydrochloride is COC(=O)[C@H](Cc1c[nH]c2ccccc12)NCc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O.Cl.

What is the InChIKey of methyl (2S)-2-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methylamino]-3-(1H-indol-3-yl)propanoate;hydrochloride?

The InChIKey is RCCNQLBYCOPNBT-BDQAORGHSA-N. The full InChI is InChI=1S/C27H22N2O6.ClH/c1-35-27(34)20(11-15-13-29-19-7-3-2-5-16(15)19)28-12-14-9-18-24(22(31)10-14)26(33)23-17(25(18)32)6-4-8-21(23)30;/h2-10,13,20,28-31H,11-12H2,1H3;1H/t20-;/m0./s1.

What are the key properties of methyl (2S)-2-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methylamino]-3-(1H-indol-3-yl)propanoate;hydrochloride?

methyl (2S)-2-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methylamino]-3-(1H-indol-3-yl)propanoate;hydrochloride has a molecular weight of 506.94 g/mol, XLogP of 3.65, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methylamino]-3-(1H-indol-3-yl)propanoate;hydrochloride is sourced from PubChem (CID 86582533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).