3-[3-(dimethylamino)prop-2-enoyl]-1-methoxypyrrolo[3,4-f]indole-5,7-dione

C16H15N3O4 — CID 133083524

IUPAC3-[3-(dimethylamino)prop-2-enoyl]-1-methoxypyrrolo[3,4-f]indole-5,7-dione
SMILESCOn1cc(C(=O)C=CN(C)C)c2cc3c(cc21)C(=O)NC3=O
InChIInChI=1S/C16H15N3O4/c1-18(2)5-4-14(20)12-8-19(23-3)13-7-11-10(6-9(12)13)15(21)17-16(11)22/h4-8H,1-3H3,(H,17,21,22)
InChIKeyZKIYKDPDCHNUGM-UHFFFAOYSA-N
MW313.31 g/mol
LogP0.84
Rot. Bonds4

About 3-[3-(dimethylamino)prop-2-enoyl]-1-methoxypyrrolo[3,4-f]indole-5,7-dione

3-[3-(dimethylamino)prop-2-enoyl]-1-methoxypyrrolo[3,4-f]indole-5,7-dione (PubChem CID 133083524) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is 3-[3-(dimethylamino)prop-2-enoyl]-1-methoxypyrrolo[3,4-f]indole-5,7-dione.

Molecular Properties

Compound Name3-[3-(dimethylamino)prop-2-enoyl]-1-methoxypyrrolo[3,4-f]indole-5,7-dione
PubChem CID133083524
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Name3-[3-(dimethylamino)prop-2-enoyl]-1-methoxypyrrolo[3,4-f]indole-5,7-dione
SMILESCOn1cc(C(=O)C=CN(C)C)c2cc3c(cc21)C(=O)NC3=O
InChIInChI=1S/C16H15N3O4/c1-18(2)5-4-14(20)12-8-19(23-3)13-7-11-10(6-9(12)13)15(21)17-16(11)22/h4-8H,1-3H3,(H,17,21,22)
InChIKeyZKIYKDPDCHNUGM-UHFFFAOYSA-N
XLogP0.84
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)prop-2-enoyl]-1-methoxypyrrolo[3,4-f]indole-5,7-dione?
The IUPAC name of 3-[3-(dimethylamino)prop-2-enoyl]-1-methoxypyrrolo[3,4-f]indole-5,7-dione (CID 133083524) is 3-[3-(dimethylamino)prop-2-enoyl]-1-methoxypyrrolo[3,4-f]indole-5,7-dione.
What is the SMILES notation for 3-[3-(dimethylamino)prop-2-enoyl]-1-methoxypyrrolo[3,4-f]indole-5,7-dione?
The canonical SMILES for 3-[3-(dimethylamino)prop-2-enoyl]-1-methoxypyrrolo[3,4-f]indole-5,7-dione is COn1cc(C(=O)C=CN(C)C)c2cc3c(cc21)C(=O)NC3=O.
What is the InChIKey of 3-[3-(dimethylamino)prop-2-enoyl]-1-methoxypyrrolo[3,4-f]indole-5,7-dione?
The InChIKey is ZKIYKDPDCHNUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4/c1-18(2)5-4-14(20)12-8-19(23-3)13-7-11-10(6-9(12)13)15(21)17-16(11)22/h4-8H,1-3H3,(H,17,21,22).
What are the key properties of 3-[3-(dimethylamino)prop-2-enoyl]-1-methoxypyrrolo[3,4-f]indole-5,7-dione?
3-[3-(dimethylamino)prop-2-enoyl]-1-methoxypyrrolo[3,4-f]indole-5,7-dione has a molecular weight of 313.31 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)prop-2-enoyl]-1-methoxypyrrolo[3,4-f]indole-5,7-dione is sourced from PubChem (CID 133083524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).