3-[2-chloro-7-(methylaminomethyl)naphthalen-1-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione

C25H20ClN3O2 — CID 11604381

IUPAC3-[2-chloro-7-(methylaminomethyl)naphthalen-1-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
SMILESCNCc1ccc2ccc(Cl)c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c2c1
InChIInChI=1S/C25H20ClN3O2/c1-27-12-14-7-8-15-9-10-19(26)21(17(15)11-14)23-22(24(30)28-25(23)31)18-13-29(2)20-6-4-3-5-16(18)20/h3-11,13,27H,12H2,1-2H3,(H,28,30,31)
InChIKeyZMHXVAQNZDUNOG-UHFFFAOYSA-N
MW429.91 g/mol
LogP4.27
Rot. Bonds4

About 3-[2-chloro-7-(methylaminomethyl)naphthalen-1-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione

3-[2-chloro-7-(methylaminomethyl)naphthalen-1-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione (PubChem CID 11604381) has the molecular formula C25H20ClN3O2 and a molecular weight of 429.91 g/mol. Its IUPAC name is 3-[2-chloro-7-(methylaminomethyl)naphthalen-1-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[2-chloro-7-(methylaminomethyl)naphthalen-1-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
PubChem CID11604381
Molecular FormulaC25H20ClN3O2
Molecular Weight429.91 g/mol
Exact Mass429.12
IUPAC Name3-[2-chloro-7-(methylaminomethyl)naphthalen-1-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
SMILESCNCc1ccc2ccc(Cl)c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c2c1
InChIInChI=1S/C25H20ClN3O2/c1-27-12-14-7-8-15-9-10-19(26)21(17(15)11-14)23-22(24(30)28-25(23)31)18-13-29(2)20-6-4-3-5-16(18)20/h3-11,13,27H,12H2,1-2H3,(H,28,30,31)
InChIKeyZMHXVAQNZDUNOG-UHFFFAOYSA-N
XLogP4.27
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.91
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-7-(methylaminomethyl)naphthalen-1-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[2-chloro-7-(methylaminomethyl)naphthalen-1-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione (CID 11604381) is 3-[2-chloro-7-(methylaminomethyl)naphthalen-1-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[2-chloro-7-(methylaminomethyl)naphthalen-1-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[2-chloro-7-(methylaminomethyl)naphthalen-1-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione is CNCc1ccc2ccc(Cl)c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c2c1.
What is the InChIKey of 3-[2-chloro-7-(methylaminomethyl)naphthalen-1-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
The InChIKey is ZMHXVAQNZDUNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O2/c1-27-12-14-7-8-15-9-10-19(26)21(17(15)11-14)23-22(24(30)28-25(23)31)18-13-29(2)20-6-4-3-5-16(18)20/h3-11,13,27H,12H2,1-2H3,(H,28,30,31).
What are the key properties of 3-[2-chloro-7-(methylaminomethyl)naphthalen-1-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
3-[2-chloro-7-(methylaminomethyl)naphthalen-1-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione has a molecular weight of 429.91 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-7-(methylaminomethyl)naphthalen-1-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 11604381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).