1-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-4-(dimethylamino)butane-1,3-dione

C25H23Cl2N3O3 — CID 66998305

IUPAC1-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-4-(dimethylamino)butane-1,3-dione
SMILESCN(C)CC(=O)CC(=O)c1ccc2c(c1)c1cc(-c3ccc(Cl)cc3Cl)c(=O)n(C)c1n2C
InChIInChI=1S/C25H23Cl2N3O3/c1-28(2)13-16(31)11-23(32)14-5-8-22-18(9-14)19-12-20(17-7-6-15(26)10-21(17)27)25(33)30(4)24(19)29(22)3/h5-10,12H,11,13H2,1-4H3
InChIKeyCUWUXNMJRAEVNU-UHFFFAOYSA-N
MW484.38 g/mol
LogP4.71
Rot. Bonds6

About 1-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-4-(dimethylamino)butane-1,3-dione

1-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-4-(dimethylamino)butane-1,3-dione (PubChem CID 66998305) has the molecular formula C25H23Cl2N3O3 and a molecular weight of 484.38 g/mol. Its IUPAC name is 1-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-4-(dimethylamino)butane-1,3-dione.

Molecular Properties

Compound Name1-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-4-(dimethylamino)butane-1,3-dione
PubChem CID66998305
Molecular FormulaC25H23Cl2N3O3
Molecular Weight484.38 g/mol
Exact Mass483.11
IUPAC Name1-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-4-(dimethylamino)butane-1,3-dione
SMILESCN(C)CC(=O)CC(=O)c1ccc2c(c1)c1cc(-c3ccc(Cl)cc3Cl)c(=O)n(C)c1n2C
InChIInChI=1S/C25H23Cl2N3O3/c1-28(2)13-16(31)11-23(32)14-5-8-22-18(9-14)19-12-20(17-7-6-15(26)10-21(17)27)25(33)30(4)24(19)29(22)3/h5-10,12H,11,13H2,1-4H3
InChIKeyCUWUXNMJRAEVNU-UHFFFAOYSA-N
XLogP4.71
TPSA64.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.38
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-4-(dimethylamino)butane-1,3-dione?
The IUPAC name of 1-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-4-(dimethylamino)butane-1,3-dione (CID 66998305) is 1-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-4-(dimethylamino)butane-1,3-dione.
What is the SMILES notation for 1-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-4-(dimethylamino)butane-1,3-dione?
The canonical SMILES for 1-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-4-(dimethylamino)butane-1,3-dione is CN(C)CC(=O)CC(=O)c1ccc2c(c1)c1cc(-c3ccc(Cl)cc3Cl)c(=O)n(C)c1n2C.
What is the InChIKey of 1-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-4-(dimethylamino)butane-1,3-dione?
The InChIKey is CUWUXNMJRAEVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N3O3/c1-28(2)13-16(31)11-23(32)14-5-8-22-18(9-14)19-12-20(17-7-6-15(26)10-21(17)27)25(33)30(4)24(19)29(22)3/h5-10,12H,11,13H2,1-4H3.
What are the key properties of 1-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-4-(dimethylamino)butane-1,3-dione?
1-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-4-(dimethylamino)butane-1,3-dione has a molecular weight of 484.38 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-4-(dimethylamino)butane-1,3-dione is sourced from PubChem (CID 66998305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).