ethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-methyl-6-pyridin-4-ylindole-5-carboxylate

C27H23N3O4 — CID 44532080

IUPACethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-methyl-6-pyridin-4-ylindole-5-carboxylate
SMILESCCOC(=O)c1cc2c(CCN3C(=O)c4ccccc4C3=O)cn(C)c2cc1-c1ccncc1
InChIInChI=1S/C27H23N3O4/c1-3-34-27(33)23-14-22-18(10-13-30-25(31)19-6-4-5-7-20(19)26(30)32)16-29(2)24(22)15-21(23)17-8-11-28-12-9-17/h4-9,11-12,14-16H,3,10,13H2,1-2H3
InChIKeyQHRSNVMJCMIDCR-UHFFFAOYSA-N
MW453.50 g/mol
LogP4.26
Rot. Bonds6

About ethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-methyl-6-pyridin-4-ylindole-5-carboxylate

ethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-methyl-6-pyridin-4-ylindole-5-carboxylate (PubChem CID 44532080) has the molecular formula C27H23N3O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is ethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-methyl-6-pyridin-4-ylindole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-methyl-6-pyridin-4-ylindole-5-carboxylate
PubChem CID44532080
Molecular FormulaC27H23N3O4
Molecular Weight453.50 g/mol
Exact Mass453.17
IUPAC Nameethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-methyl-6-pyridin-4-ylindole-5-carboxylate
SMILESCCOC(=O)c1cc2c(CCN3C(=O)c4ccccc4C3=O)cn(C)c2cc1-c1ccncc1
InChIInChI=1S/C27H23N3O4/c1-3-34-27(33)23-14-22-18(10-13-30-25(31)19-6-4-5-7-20(19)26(30)32)16-29(2)24(22)15-21(23)17-8-11-28-12-9-17/h4-9,11-12,14-16H,3,10,13H2,1-2H3
InChIKeyQHRSNVMJCMIDCR-UHFFFAOYSA-N
XLogP4.26
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-methyl-6-pyridin-4-ylindole-5-carboxylate?
The IUPAC name of ethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-methyl-6-pyridin-4-ylindole-5-carboxylate (CID 44532080) is ethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-methyl-6-pyridin-4-ylindole-5-carboxylate.
What is the SMILES notation for ethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-methyl-6-pyridin-4-ylindole-5-carboxylate?
The canonical SMILES for ethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-methyl-6-pyridin-4-ylindole-5-carboxylate is CCOC(=O)c1cc2c(CCN3C(=O)c4ccccc4C3=O)cn(C)c2cc1-c1ccncc1.
What is the InChIKey of ethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-methyl-6-pyridin-4-ylindole-5-carboxylate?
The InChIKey is QHRSNVMJCMIDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4/c1-3-34-27(33)23-14-22-18(10-13-30-25(31)19-6-4-5-7-20(19)26(30)32)16-29(2)24(22)15-21(23)17-8-11-28-12-9-17/h4-9,11-12,14-16H,3,10,13H2,1-2H3.
What are the key properties of ethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-methyl-6-pyridin-4-ylindole-5-carboxylate?
ethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-methyl-6-pyridin-4-ylindole-5-carboxylate has a molecular weight of 453.50 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-methyl-6-pyridin-4-ylindole-5-carboxylate is sourced from PubChem (CID 44532080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).