ethyl 3-[2-(dimethylamino)ethyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylate

C25H27N3O4 — CID 10622667

IUPACethyl 3-[2-(dimethylamino)ethyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(CCN3C(=O)c4ccccc4C3=O)cc2c1CCN(C)C
InChIInChI=1S/C25H27N3O4/c1-4-32-25(31)22-17(12-13-27(2)3)20-15-16(9-10-21(20)26-22)11-14-28-23(29)18-7-5-6-8-19(18)24(28)30/h5-10,15,26H,4,11-14H2,1-3H3
InChIKeyYMXWFSNFGRUCRB-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.29
Rot. Bonds8

About ethyl 3-[2-(dimethylamino)ethyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylate

ethyl 3-[2-(dimethylamino)ethyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylate (PubChem CID 10622667) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is ethyl 3-[2-(dimethylamino)ethyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(dimethylamino)ethyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylate
PubChem CID10622667
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Nameethyl 3-[2-(dimethylamino)ethyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(CCN3C(=O)c4ccccc4C3=O)cc2c1CCN(C)C
InChIInChI=1S/C25H27N3O4/c1-4-32-25(31)22-17(12-13-27(2)3)20-15-16(9-10-21(20)26-22)11-14-28-23(29)18-7-5-6-8-19(18)24(28)30/h5-10,15,26H,4,11-14H2,1-3H3
InChIKeyYMXWFSNFGRUCRB-UHFFFAOYSA-N
XLogP3.29
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(dimethylamino)ethyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[2-(dimethylamino)ethyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylate (CID 10622667) is ethyl 3-[2-(dimethylamino)ethyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[2-(dimethylamino)ethyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[2-(dimethylamino)ethyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(CCN3C(=O)c4ccccc4C3=O)cc2c1CCN(C)C.
What is the InChIKey of ethyl 3-[2-(dimethylamino)ethyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylate?
The InChIKey is YMXWFSNFGRUCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-4-32-25(31)22-17(12-13-27(2)3)20-15-16(9-10-21(20)26-22)11-14-28-23(29)18-7-5-6-8-19(18)24(28)30/h5-10,15,26H,4,11-14H2,1-3H3.
What are the key properties of ethyl 3-[2-(dimethylamino)ethyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylate?
ethyl 3-[2-(dimethylamino)ethyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylate has a molecular weight of 433.51 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(dimethylamino)ethyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 10622667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).