3-[2-chloro-7-[(dimethylamino)methyl]naphthalen-1-yl]-4-(5-methyl-1H-indol-3-yl)pyrrole-2,5-dione

C26H22ClN3O2 — CID 11568465

IUPAC3-[2-chloro-7-[(dimethylamino)methyl]naphthalen-1-yl]-4-(5-methyl-1H-indol-3-yl)pyrrole-2,5-dione
SMILESCc1ccc2[nH]cc(C3=C(c4c(Cl)ccc5ccc(CN(C)C)cc45)C(=O)NC3=O)c2c1
InChIInChI=1S/C26H22ClN3O2/c1-14-4-9-21-18(10-14)19(12-28-21)23-24(26(32)29-25(23)31)22-17-11-15(13-30(2)3)5-6-16(17)7-8-20(22)27/h4-12,28H,13H2,1-3H3,(H,29,31,32)
InChIKeyCFRUOFRTBQNFOY-UHFFFAOYSA-N
MW443.93 g/mol
LogP4.91
Rot. Bonds4

About 3-[2-chloro-7-[(dimethylamino)methyl]naphthalen-1-yl]-4-(5-methyl-1H-indol-3-yl)pyrrole-2,5-dione

3-[2-chloro-7-[(dimethylamino)methyl]naphthalen-1-yl]-4-(5-methyl-1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 11568465) has the molecular formula C26H22ClN3O2 and a molecular weight of 443.93 g/mol. Its IUPAC name is 3-[2-chloro-7-[(dimethylamino)methyl]naphthalen-1-yl]-4-(5-methyl-1H-indol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[2-chloro-7-[(dimethylamino)methyl]naphthalen-1-yl]-4-(5-methyl-1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID11568465
Molecular FormulaC26H22ClN3O2
Molecular Weight443.93 g/mol
Exact Mass443.14
IUPAC Name3-[2-chloro-7-[(dimethylamino)methyl]naphthalen-1-yl]-4-(5-methyl-1H-indol-3-yl)pyrrole-2,5-dione
SMILESCc1ccc2[nH]cc(C3=C(c4c(Cl)ccc5ccc(CN(C)C)cc45)C(=O)NC3=O)c2c1
InChIInChI=1S/C26H22ClN3O2/c1-14-4-9-21-18(10-14)19(12-28-21)23-24(26(32)29-25(23)31)22-17-11-15(13-30(2)3)5-6-16(17)7-8-20(22)27/h4-12,28H,13H2,1-3H3,(H,29,31,32)
InChIKeyCFRUOFRTBQNFOY-UHFFFAOYSA-N
XLogP4.91
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(dimethylamino)methyl]naphthalen-1-yl]-4-(5-methyl-1H-indol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[2-chloro-7-[(dimethylamino)methyl]naphthalen-1-yl]-4-(5-methyl-1H-indol-3-yl)pyrrole-2,5-dione (CID 11568465) is 3-[2-chloro-7-[(dimethylamino)methyl]naphthalen-1-yl]-4-(5-methyl-1H-indol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[2-chloro-7-[(dimethylamino)methyl]naphthalen-1-yl]-4-(5-methyl-1H-indol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[2-chloro-7-[(dimethylamino)methyl]naphthalen-1-yl]-4-(5-methyl-1H-indol-3-yl)pyrrole-2,5-dione is Cc1ccc2[nH]cc(C3=C(c4c(Cl)ccc5ccc(CN(C)C)cc45)C(=O)NC3=O)c2c1.
What is the InChIKey of 3-[2-chloro-7-[(dimethylamino)methyl]naphthalen-1-yl]-4-(5-methyl-1H-indol-3-yl)pyrrole-2,5-dione?
The InChIKey is CFRUOFRTBQNFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O2/c1-14-4-9-21-18(10-14)19(12-28-21)23-24(26(32)29-25(23)31)22-17-11-15(13-30(2)3)5-6-16(17)7-8-20(22)27/h4-12,28H,13H2,1-3H3,(H,29,31,32).
What are the key properties of 3-[2-chloro-7-[(dimethylamino)methyl]naphthalen-1-yl]-4-(5-methyl-1H-indol-3-yl)pyrrole-2,5-dione?
3-[2-chloro-7-[(dimethylamino)methyl]naphthalen-1-yl]-4-(5-methyl-1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 443.93 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-7-[(dimethylamino)methyl]naphthalen-1-yl]-4-(5-methyl-1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 11568465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).