butyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate

C23H23NO5 — CID 73212375

IUPACbutyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(OC)cc1
InChIInChI=1S/C23H23NO5/c1-3-4-13-29-21(25)12-8-16-7-11-20-19(14-16)22(26)23(27)24(20)15-17-5-9-18(28-2)10-6-17/h5-12,14H,3-4,13,15H2,1-2H3/b12-8+
InChIKeyNLHVZABBGDTOJD-XYOKQWHBSA-N
MW393.44 g/mol
LogP3.78
Rot. Bonds8

About butyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate

butyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate (PubChem CID 73212375) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is butyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate
PubChem CID73212375
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Namebutyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(OC)cc1
InChIInChI=1S/C23H23NO5/c1-3-4-13-29-21(25)12-8-16-7-11-20-19(14-16)22(26)23(27)24(20)15-17-5-9-18(28-2)10-6-17/h5-12,14H,3-4,13,15H2,1-2H3/b12-8+
InChIKeyNLHVZABBGDTOJD-XYOKQWHBSA-N
XLogP3.78
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate?
The IUPAC name of butyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate (CID 73212375) is butyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate.
What is the SMILES notation for butyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate?
The canonical SMILES for butyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate is CCCCOC(=O)/C=C/c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(OC)cc1.
What is the InChIKey of butyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate?
The InChIKey is NLHVZABBGDTOJD-XYOKQWHBSA-N. The full InChI is InChI=1S/C23H23NO5/c1-3-4-13-29-21(25)12-8-16-7-11-20-19(14-16)22(26)23(27)24(20)15-17-5-9-18(28-2)10-6-17/h5-12,14H,3-4,13,15H2,1-2H3/b12-8+.
What are the key properties of butyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate?
butyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate has a molecular weight of 393.44 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate is sourced from PubChem (CID 73212375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).