(1S)-7-chloro-2-[3-(diethylamino)propyl]-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C25H27ClN2O3 — CID 2242481

About (1S)-7-chloro-2-[3-(diethylamino)propyl]-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1S)-7-chloro-2-[3-(diethylamino)propyl]-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2242481) has the molecular formula C25H27ClN2O3 and a molecular weight of 438.96 g/mol. Its IUPAC name is (1S)-7-chloro-2-[3-(diethylamino)propyl]-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: (1S)-7-chloro-2-[3-(diethylamino)propyl]-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 2242481
• Molecular Formula: C25H27ClN2O3
• Molecular Weight: 438.96 g/mol
• Exact Mass: 438.17
• IUPAC Name: (1S)-7-chloro-2-[3-(diethylamino)propyl]-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCN(CC)CCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@H]1c1ccc(C)cc1
• InChI: InChI=1S/C25H27ClN2O3/c1-4-27(5-2)13-6-14-28-22(17-9-7-16(3)8-10-17)21-23(29)19-15-18(26)11-12-20(19)31-24(21)25(28)30/h7-12,15,22H,4-6,13-14H2,1-3H3/t22-/m0/s1
• InChIKey: UNUOVCHSUPVQHH-QFIPXVFZSA-N
• XLogP: 5.03
• TPSA: 53.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.96
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1S)-7-chloro-2-[3-(diethylamino)propyl]-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of (1S)-7-chloro-2-[3-(diethylamino)propyl]-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 2242481) is (1S)-7-chloro-2-[3-(diethylamino)propyl]-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for (1S)-7-chloro-2-[3-(diethylamino)propyl]-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for (1S)-7-chloro-2-[3-(diethylamino)propyl]-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCN(CC)CCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@H]1c1ccc(C)cc1.

What is the InChIKey of (1S)-7-chloro-2-[3-(diethylamino)propyl]-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is UNUOVCHSUPVQHH-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H27ClN2O3/c1-4-27(5-2)13-6-14-28-22(17-9-7-16(3)8-10-17)21-23(29)19-15-18(26)11-12-20(19)31-24(21)25(28)30/h7-12,15,22H,4-6,13-14H2,1-3H3/t22-/m0/s1.

What are the key properties of (1S)-7-chloro-2-[3-(diethylamino)propyl]-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

(1S)-7-chloro-2-[3-(diethylamino)propyl]-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 438.96 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-7-chloro-2-[3-(diethylamino)propyl]-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2242481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).