1-[5-methoxy-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione

C24H22N2O4 — CID 71719484

IUPAC1-[5-methoxy-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
SMILESCOc1ccc2c(c1)c(C(=O)C(=O)N1CCCC1)cn2C(=O)/C=C/c1ccccc1
InChIInChI=1S/C24H22N2O4/c1-30-18-10-11-21-19(15-18)20(23(28)24(29)25-13-5-6-14-25)16-26(21)22(27)12-9-17-7-3-2-4-8-17/h2-4,7-12,15-16H,5-6,13-14H2,1H3/b12-9+
InChIKeyMRQGKUXOKWWPDC-FMIVXFBMSA-N
MW402.45 g/mol
LogP3.81
Rot. Bonds5

About 1-[5-methoxy-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione

1-[5-methoxy-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione (PubChem CID 71719484) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is 1-[5-methoxy-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione.

Molecular Properties

Compound Name1-[5-methoxy-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
PubChem CID71719484
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name1-[5-methoxy-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
SMILESCOc1ccc2c(c1)c(C(=O)C(=O)N1CCCC1)cn2C(=O)/C=C/c1ccccc1
InChIInChI=1S/C24H22N2O4/c1-30-18-10-11-21-19(15-18)20(23(28)24(29)25-13-5-6-14-25)16-26(21)22(27)12-9-17-7-3-2-4-8-17/h2-4,7-12,15-16H,5-6,13-14H2,1H3/b12-9+
InChIKeyMRQGKUXOKWWPDC-FMIVXFBMSA-N
XLogP3.81
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 1-[5-methoxy-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
The IUPAC name of 1-[5-methoxy-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione (CID 71719484) is 1-[5-methoxy-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione.
What is the SMILES notation for 1-[5-methoxy-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
The canonical SMILES for 1-[5-methoxy-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione is COc1ccc2c(c1)c(C(=O)C(=O)N1CCCC1)cn2C(=O)/C=C/c1ccccc1.
What is the InChIKey of 1-[5-methoxy-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
The InChIKey is MRQGKUXOKWWPDC-FMIVXFBMSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-30-18-10-11-21-19(15-18)20(23(28)24(29)25-13-5-6-14-25)16-26(21)22(27)12-9-17-7-3-2-4-8-17/h2-4,7-12,15-16H,5-6,13-14H2,1H3/b12-9+.
What are the key properties of 1-[5-methoxy-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
1-[5-methoxy-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione has a molecular weight of 402.45 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methoxy-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione is sourced from PubChem (CID 71719484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).