1-[[3-chloro-4-[(2,3-dioxoindol-1-yl)methyl]phenyl]methyl]indole-2,3-dione

C24H15ClN2O4 — CID 3745546

IUPAC1-[[3-chloro-4-[(2,3-dioxoindol-1-yl)methyl]phenyl]methyl]indole-2,3-dione
SMILESO=C1C(=O)N(Cc2ccc(CN3C(=O)C(=O)c4ccccc43)c(Cl)c2)c2ccccc21
InChIInChI=1S/C24H15ClN2O4/c25-18-11-14(12-26-19-7-3-1-5-16(19)21(28)23(26)30)9-10-15(18)13-27-20-8-4-2-6-17(20)22(29)24(27)31/h1-11H,12-13H2
InChIKeyHUBKFRVEQBUOBU-UHFFFAOYSA-N
MW430.85 g/mol
LogP3.80
Rot. Bonds4

About 1-[[3-chloro-4-[(2,3-dioxoindol-1-yl)methyl]phenyl]methyl]indole-2,3-dione

1-[[3-chloro-4-[(2,3-dioxoindol-1-yl)methyl]phenyl]methyl]indole-2,3-dione (PubChem CID 3745546) has the molecular formula C24H15ClN2O4 and a molecular weight of 430.85 g/mol. Its IUPAC name is 1-[[3-chloro-4-[(2,3-dioxoindol-1-yl)methyl]phenyl]methyl]indole-2,3-dione.

Molecular Properties

Compound Name1-[[3-chloro-4-[(2,3-dioxoindol-1-yl)methyl]phenyl]methyl]indole-2,3-dione
PubChem CID3745546
Molecular FormulaC24H15ClN2O4
Molecular Weight430.85 g/mol
Exact Mass430.07
IUPAC Name1-[[3-chloro-4-[(2,3-dioxoindol-1-yl)methyl]phenyl]methyl]indole-2,3-dione
SMILESO=C1C(=O)N(Cc2ccc(CN3C(=O)C(=O)c4ccccc43)c(Cl)c2)c2ccccc21
InChIInChI=1S/C24H15ClN2O4/c25-18-11-14(12-26-19-7-3-1-5-16(19)21(28)23(26)30)9-10-15(18)13-27-20-8-4-2-6-17(20)22(29)24(27)31/h1-11H,12-13H2
InChIKeyHUBKFRVEQBUOBU-UHFFFAOYSA-N
XLogP3.80
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.85
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-4-[(2,3-dioxoindol-1-yl)methyl]phenyl]methyl]indole-2,3-dione?
The IUPAC name of 1-[[3-chloro-4-[(2,3-dioxoindol-1-yl)methyl]phenyl]methyl]indole-2,3-dione (CID 3745546) is 1-[[3-chloro-4-[(2,3-dioxoindol-1-yl)methyl]phenyl]methyl]indole-2,3-dione.
What is the SMILES notation for 1-[[3-chloro-4-[(2,3-dioxoindol-1-yl)methyl]phenyl]methyl]indole-2,3-dione?
The canonical SMILES for 1-[[3-chloro-4-[(2,3-dioxoindol-1-yl)methyl]phenyl]methyl]indole-2,3-dione is O=C1C(=O)N(Cc2ccc(CN3C(=O)C(=O)c4ccccc43)c(Cl)c2)c2ccccc21.
What is the InChIKey of 1-[[3-chloro-4-[(2,3-dioxoindol-1-yl)methyl]phenyl]methyl]indole-2,3-dione?
The InChIKey is HUBKFRVEQBUOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClN2O4/c25-18-11-14(12-26-19-7-3-1-5-16(19)21(28)23(26)30)9-10-15(18)13-27-20-8-4-2-6-17(20)22(29)24(27)31/h1-11H,12-13H2.
What are the key properties of 1-[[3-chloro-4-[(2,3-dioxoindol-1-yl)methyl]phenyl]methyl]indole-2,3-dione?
1-[[3-chloro-4-[(2,3-dioxoindol-1-yl)methyl]phenyl]methyl]indole-2,3-dione has a molecular weight of 430.85 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-4-[(2,3-dioxoindol-1-yl)methyl]phenyl]methyl]indole-2,3-dione is sourced from PubChem (CID 3745546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).