1-acetyl-6-chloro-3-[chloro-[4-(2-oxopyrrolidin-1-yl)phenyl]methylidene]indol-2-one

C21H16Cl2N2O3 — CID 69064785

IUPAC1-acetyl-6-chloro-3-[chloro-[4-(2-oxopyrrolidin-1-yl)phenyl]methylidene]indol-2-one
SMILESCC(=O)N1C(=O)C(=C(Cl)c2ccc(N3CCCC3=O)cc2)c2ccc(Cl)cc21
InChIInChI=1S/C21H16Cl2N2O3/c1-12(26)25-17-11-14(22)6-9-16(17)19(21(25)28)20(23)13-4-7-15(8-5-13)24-10-2-3-18(24)27/h4-9,11H,2-3,10H2,1H3
InChIKeyGDJKBGOPTGGGKA-UHFFFAOYSA-N
MW415.28 g/mol
LogP4.47
Rot. Bonds2

About 1-acetyl-6-chloro-3-[chloro-[4-(2-oxopyrrolidin-1-yl)phenyl]methylidene]indol-2-one

1-acetyl-6-chloro-3-[chloro-[4-(2-oxopyrrolidin-1-yl)phenyl]methylidene]indol-2-one (PubChem CID 69064785) has the molecular formula C21H16Cl2N2O3 and a molecular weight of 415.28 g/mol. Its IUPAC name is 1-acetyl-6-chloro-3-[chloro-[4-(2-oxopyrrolidin-1-yl)phenyl]methylidene]indol-2-one.

Molecular Properties

Compound Name1-acetyl-6-chloro-3-[chloro-[4-(2-oxopyrrolidin-1-yl)phenyl]methylidene]indol-2-one
PubChem CID69064785
Molecular FormulaC21H16Cl2N2O3
Molecular Weight415.28 g/mol
Exact Mass414.05
IUPAC Name1-acetyl-6-chloro-3-[chloro-[4-(2-oxopyrrolidin-1-yl)phenyl]methylidene]indol-2-one
SMILESCC(=O)N1C(=O)C(=C(Cl)c2ccc(N3CCCC3=O)cc2)c2ccc(Cl)cc21
InChIInChI=1S/C21H16Cl2N2O3/c1-12(26)25-17-11-14(22)6-9-16(17)19(21(25)28)20(23)13-4-7-15(8-5-13)24-10-2-3-18(24)27/h4-9,11H,2-3,10H2,1H3
InChIKeyGDJKBGOPTGGGKA-UHFFFAOYSA-N
XLogP4.47
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.28
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-6-chloro-3-[chloro-[4-(2-oxopyrrolidin-1-yl)phenyl]methylidene]indol-2-one?
The IUPAC name of 1-acetyl-6-chloro-3-[chloro-[4-(2-oxopyrrolidin-1-yl)phenyl]methylidene]indol-2-one (CID 69064785) is 1-acetyl-6-chloro-3-[chloro-[4-(2-oxopyrrolidin-1-yl)phenyl]methylidene]indol-2-one.
What is the SMILES notation for 1-acetyl-6-chloro-3-[chloro-[4-(2-oxopyrrolidin-1-yl)phenyl]methylidene]indol-2-one?
The canonical SMILES for 1-acetyl-6-chloro-3-[chloro-[4-(2-oxopyrrolidin-1-yl)phenyl]methylidene]indol-2-one is CC(=O)N1C(=O)C(=C(Cl)c2ccc(N3CCCC3=O)cc2)c2ccc(Cl)cc21.
What is the InChIKey of 1-acetyl-6-chloro-3-[chloro-[4-(2-oxopyrrolidin-1-yl)phenyl]methylidene]indol-2-one?
The InChIKey is GDJKBGOPTGGGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O3/c1-12(26)25-17-11-14(22)6-9-16(17)19(21(25)28)20(23)13-4-7-15(8-5-13)24-10-2-3-18(24)27/h4-9,11H,2-3,10H2,1H3.
What are the key properties of 1-acetyl-6-chloro-3-[chloro-[4-(2-oxopyrrolidin-1-yl)phenyl]methylidene]indol-2-one?
1-acetyl-6-chloro-3-[chloro-[4-(2-oxopyrrolidin-1-yl)phenyl]methylidene]indol-2-one has a molecular weight of 415.28 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-6-chloro-3-[chloro-[4-(2-oxopyrrolidin-1-yl)phenyl]methylidene]indol-2-one is sourced from PubChem (CID 69064785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).