1-[1-(2,3-dimethylbut-2-enoyl)indol-6-yl]-9-methylbenzo[h][1,6]naphthyridin-2-one

C27H23N3O2 — CID 118346211

IUPAC1-[1-(2,3-dimethylbut-2-enoyl)indol-6-yl]-9-methylbenzo[h][1,6]naphthyridin-2-one
SMILESCC(C)=C(C)C(=O)n1ccc2ccc(-n3c(=O)ccc4cnc5ccc(C)cc5c43)cc21
InChIInChI=1S/C27H23N3O2/c1-16(2)18(4)27(32)29-12-11-19-6-8-21(14-24(19)29)30-25(31)10-7-20-15-28-23-9-5-17(3)13-22(23)26(20)30/h5-15H,1-4H3
InChIKeyAJYYTHJLDINMRO-UHFFFAOYSA-N
MW421.50 g/mol
LogP5.80
Rot. Bonds2

About 1-[1-(2,3-dimethylbut-2-enoyl)indol-6-yl]-9-methylbenzo[h][1,6]naphthyridin-2-one

1-[1-(2,3-dimethylbut-2-enoyl)indol-6-yl]-9-methylbenzo[h][1,6]naphthyridin-2-one (PubChem CID 118346211) has the molecular formula C27H23N3O2 and a molecular weight of 421.50 g/mol. Its IUPAC name is 1-[1-(2,3-dimethylbut-2-enoyl)indol-6-yl]-9-methylbenzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name1-[1-(2,3-dimethylbut-2-enoyl)indol-6-yl]-9-methylbenzo[h][1,6]naphthyridin-2-one
PubChem CID118346211
Molecular FormulaC27H23N3O2
Molecular Weight421.50 g/mol
Exact Mass421.18
IUPAC Name1-[1-(2,3-dimethylbut-2-enoyl)indol-6-yl]-9-methylbenzo[h][1,6]naphthyridin-2-one
SMILESCC(C)=C(C)C(=O)n1ccc2ccc(-n3c(=O)ccc4cnc5ccc(C)cc5c43)cc21
InChIInChI=1S/C27H23N3O2/c1-16(2)18(4)27(32)29-12-11-19-6-8-21(14-24(19)29)30-25(31)10-7-20-15-28-23-9-5-17(3)13-22(23)26(20)30/h5-15H,1-4H3
InChIKeyAJYYTHJLDINMRO-UHFFFAOYSA-N
XLogP5.80
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dimethylbut-2-enoyl)indol-6-yl]-9-methylbenzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 1-[1-(2,3-dimethylbut-2-enoyl)indol-6-yl]-9-methylbenzo[h][1,6]naphthyridin-2-one (CID 118346211) is 1-[1-(2,3-dimethylbut-2-enoyl)indol-6-yl]-9-methylbenzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 1-[1-(2,3-dimethylbut-2-enoyl)indol-6-yl]-9-methylbenzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 1-[1-(2,3-dimethylbut-2-enoyl)indol-6-yl]-9-methylbenzo[h][1,6]naphthyridin-2-one is CC(C)=C(C)C(=O)n1ccc2ccc(-n3c(=O)ccc4cnc5ccc(C)cc5c43)cc21.
What is the InChIKey of 1-[1-(2,3-dimethylbut-2-enoyl)indol-6-yl]-9-methylbenzo[h][1,6]naphthyridin-2-one?
The InChIKey is AJYYTHJLDINMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O2/c1-16(2)18(4)27(32)29-12-11-19-6-8-21(14-24(19)29)30-25(31)10-7-20-15-28-23-9-5-17(3)13-22(23)26(20)30/h5-15H,1-4H3.
What are the key properties of 1-[1-(2,3-dimethylbut-2-enoyl)indol-6-yl]-9-methylbenzo[h][1,6]naphthyridin-2-one?
1-[1-(2,3-dimethylbut-2-enoyl)indol-6-yl]-9-methylbenzo[h][1,6]naphthyridin-2-one has a molecular weight of 421.50 g/mol, XLogP of 5.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dimethylbut-2-enoyl)indol-6-yl]-9-methylbenzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 118346211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).