triethyl (2R)-2-(1-methylindol-3-yl)ethane-1,1,2-tricarboxylate

C20H25NO6 — CID 11696471

IUPACtriethyl (2R)-2-(1-methylindol-3-yl)ethane-1,1,2-tricarboxylate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H](C(=O)OCC)c1cn(C)c2ccccc12
InChIInChI=1S/C20H25NO6/c1-5-25-18(22)16(17(19(23)26-6-2)20(24)27-7-3)14-12-21(4)15-11-9-8-10-13(14)15/h8-12,16-17H,5-7H2,1-4H3/t16-/m0/s1
InChIKeyDUXDEFRKDLWOOC-INIZCTEOSA-N
MW375.42 g/mol
LogP2.57
Rot. Bonds8

About triethyl (2R)-2-(1-methylindol-3-yl)ethane-1,1,2-tricarboxylate

triethyl (2R)-2-(1-methylindol-3-yl)ethane-1,1,2-tricarboxylate (PubChem CID 11696471) has the molecular formula C20H25NO6 and a molecular weight of 375.42 g/mol. Its IUPAC name is triethyl (2R)-2-(1-methylindol-3-yl)ethane-1,1,2-tricarboxylate.

Molecular Properties

Compound Nametriethyl (2R)-2-(1-methylindol-3-yl)ethane-1,1,2-tricarboxylate
PubChem CID11696471
Molecular FormulaC20H25NO6
Molecular Weight375.42 g/mol
Exact Mass375.17
IUPAC Nametriethyl (2R)-2-(1-methylindol-3-yl)ethane-1,1,2-tricarboxylate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H](C(=O)OCC)c1cn(C)c2ccccc12
InChIInChI=1S/C20H25NO6/c1-5-25-18(22)16(17(19(23)26-6-2)20(24)27-7-3)14-12-21(4)15-11-9-8-10-13(14)15/h8-12,16-17H,5-7H2,1-4H3/t16-/m0/s1
InChIKeyDUXDEFRKDLWOOC-INIZCTEOSA-N
XLogP2.57
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3,3-bis(1-methylindol-3-yl)propanoate
CID 11566677
ethyl (3S)-3-amino-3-(1-methylindol-3-yl)propanoate;hydrochloride
CID 171226492
triethyl 2-(2-chlorophenyl)ethane-1,1,2-tricarboxylate
CID 102417450
ethyl 3-(1-methylindol-3-yl)-3-oxo-2-phenylpropanoate
CID 132558109
methyl 2-(1-methylindol-3-yl)propanoate
CID 11117483
acetic acid;2-(1-methylindol-3-yl)-2-phenylethanamine
CID 75539416
ethyl 3,3-bis(1-methylindol-3-yl)prop-2-enoate
CID 102424290
1-methyl-3-[1-(1-methylindol-3-yl)butyl]indole
CID 22019303
(1R)-2-amino-1-(1-methylindol-3-yl)ethanol
CID 39238214
3-hydroxy-3-(1-methylindol-3-yl)propanoic acid
CID 130117642
methyl 2-acetamido-3-(1-methylindol-3-yl)(1,2-13C2)heptanoate
CID 10914557
1-methyl-3-propan-2-ylindole
CID 10942942

Frequently Asked Questions

What is the IUPAC name of triethyl (2R)-2-(1-methylindol-3-yl)ethane-1,1,2-tricarboxylate?
The IUPAC name of triethyl (2R)-2-(1-methylindol-3-yl)ethane-1,1,2-tricarboxylate (CID 11696471) is triethyl (2R)-2-(1-methylindol-3-yl)ethane-1,1,2-tricarboxylate.
What is the SMILES notation for triethyl (2R)-2-(1-methylindol-3-yl)ethane-1,1,2-tricarboxylate?
The canonical SMILES for triethyl (2R)-2-(1-methylindol-3-yl)ethane-1,1,2-tricarboxylate is CCOC(=O)C(C(=O)OCC)[C@@H](C(=O)OCC)c1cn(C)c2ccccc12.
What is the InChIKey of triethyl (2R)-2-(1-methylindol-3-yl)ethane-1,1,2-tricarboxylate?
The InChIKey is DUXDEFRKDLWOOC-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25NO6/c1-5-25-18(22)16(17(19(23)26-6-2)20(24)27-7-3)14-12-21(4)15-11-9-8-10-13(14)15/h8-12,16-17H,5-7H2,1-4H3/t16-/m0/s1.
What are the key properties of triethyl (2R)-2-(1-methylindol-3-yl)ethane-1,1,2-tricarboxylate?
triethyl (2R)-2-(1-methylindol-3-yl)ethane-1,1,2-tricarboxylate has a molecular weight of 375.42 g/mol, XLogP of 2.57, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl (2R)-2-(1-methylindol-3-yl)ethane-1,1,2-tricarboxylate is sourced from PubChem (CID 11696471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).