3-O,3-O'-diethyl 1-O-methyl 2-(3,3-diethoxyprop-1-ynyl)-2H-indole-1,3,3-tricarboxylate

C23H29NO8 — CID 3328543

IUPAC3-O,3-O'-diethyl 1-O-methyl 2-(3,3-diethoxyprop-1-ynyl)-2H-indole-1,3,3-tricarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)c2ccccc2N(C(=O)OC)C1C#CC(OCC)OCC
InChIInChI=1S/C23H29NO8/c1-6-29-19(30-7-2)15-14-18-23(20(25)31-8-3,21(26)32-9-4)16-12-10-11-13-17(16)24(18)22(27)28-5/h10-13,18-19H,6-9H2,1-5H3
InChIKeyYXJCROKKJBPDND-UHFFFAOYSA-N
MW447.48 g/mol
LogP2.41
Rot. Bonds8

About 3-O,3-O'-diethyl 1-O-methyl 2-(3,3-diethoxyprop-1-ynyl)-2H-indole-1,3,3-tricarboxylate

3-O,3-O'-diethyl 1-O-methyl 2-(3,3-diethoxyprop-1-ynyl)-2H-indole-1,3,3-tricarboxylate (PubChem CID 3328543) has the molecular formula C23H29NO8 and a molecular weight of 447.48 g/mol. Its IUPAC name is 3-O,3-O'-diethyl 1-O-methyl 2-(3,3-diethoxyprop-1-ynyl)-2H-indole-1,3,3-tricarboxylate.

Molecular Properties

Compound Name3-O,3-O'-diethyl 1-O-methyl 2-(3,3-diethoxyprop-1-ynyl)-2H-indole-1,3,3-tricarboxylate
PubChem CID3328543
Molecular FormulaC23H29NO8
Molecular Weight447.48 g/mol
Exact Mass447.19
IUPAC Name3-O,3-O'-diethyl 1-O-methyl 2-(3,3-diethoxyprop-1-ynyl)-2H-indole-1,3,3-tricarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)c2ccccc2N(C(=O)OC)C1C#CC(OCC)OCC
InChIInChI=1S/C23H29NO8/c1-6-29-19(30-7-2)15-14-18-23(20(25)31-8-3,21(26)32-9-4)16-12-10-11-13-17(16)24(18)22(27)28-5/h10-13,18-19H,6-9H2,1-5H3
InChIKeyYXJCROKKJBPDND-UHFFFAOYSA-N
XLogP2.41
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-O,3-O'-diethyl 1-O-methyl 2-(3,3-diethoxyprop-1-ynyl)-2H-indole-1,3,3-tricarboxylate?
The IUPAC name of 3-O,3-O'-diethyl 1-O-methyl 2-(3,3-diethoxyprop-1-ynyl)-2H-indole-1,3,3-tricarboxylate (CID 3328543) is 3-O,3-O'-diethyl 1-O-methyl 2-(3,3-diethoxyprop-1-ynyl)-2H-indole-1,3,3-tricarboxylate.
What is the SMILES notation for 3-O,3-O'-diethyl 1-O-methyl 2-(3,3-diethoxyprop-1-ynyl)-2H-indole-1,3,3-tricarboxylate?
The canonical SMILES for 3-O,3-O'-diethyl 1-O-methyl 2-(3,3-diethoxyprop-1-ynyl)-2H-indole-1,3,3-tricarboxylate is CCOC(=O)C1(C(=O)OCC)c2ccccc2N(C(=O)OC)C1C#CC(OCC)OCC.
What is the InChIKey of 3-O,3-O'-diethyl 1-O-methyl 2-(3,3-diethoxyprop-1-ynyl)-2H-indole-1,3,3-tricarboxylate?
The InChIKey is YXJCROKKJBPDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO8/c1-6-29-19(30-7-2)15-14-18-23(20(25)31-8-3,21(26)32-9-4)16-12-10-11-13-17(16)24(18)22(27)28-5/h10-13,18-19H,6-9H2,1-5H3.
What are the key properties of 3-O,3-O'-diethyl 1-O-methyl 2-(3,3-diethoxyprop-1-ynyl)-2H-indole-1,3,3-tricarboxylate?
3-O,3-O'-diethyl 1-O-methyl 2-(3,3-diethoxyprop-1-ynyl)-2H-indole-1,3,3-tricarboxylate has a molecular weight of 447.48 g/mol, XLogP of 2.41, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O,3-O'-diethyl 1-O-methyl 2-(3,3-diethoxyprop-1-ynyl)-2H-indole-1,3,3-tricarboxylate is sourced from PubChem (CID 3328543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).