3-[1-[3-(diethylamino)propyl]-4-phenylmethoxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione

C34H34N4O3 — CID 22409474

IUPAC3-[1-[3-(diethylamino)propyl]-4-phenylmethoxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
SMILESCCN(CC)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2c(OCc3ccccc3)cccc21
InChIInChI=1S/C34H34N4O3/c1-3-37(4-2)18-11-19-38-21-26(30-28(38)16-10-17-29(30)41-22-23-12-6-5-7-13-23)32-31(33(39)36-34(32)40)25-20-35-27-15-9-8-14-24(25)27/h5-10,12-17,20-21,35H,3-4,11,18-19,22H2,1-2H3,(H,36,39,40)
InChIKeyNXJHFGRTLICQAZ-UHFFFAOYSA-N
MW546.67 g/mol
LogP6.00
Rot. Bonds11

About 3-[1-[3-(diethylamino)propyl]-4-phenylmethoxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione

3-[1-[3-(diethylamino)propyl]-4-phenylmethoxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 22409474) has the molecular formula C34H34N4O3 and a molecular weight of 546.67 g/mol. Its IUPAC name is 3-[1-[3-(diethylamino)propyl]-4-phenylmethoxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-[3-(diethylamino)propyl]-4-phenylmethoxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID22409474
Molecular FormulaC34H34N4O3
Molecular Weight546.67 g/mol
Exact Mass546.26
IUPAC Name3-[1-[3-(diethylamino)propyl]-4-phenylmethoxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
SMILESCCN(CC)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2c(OCc3ccccc3)cccc21
InChIInChI=1S/C34H34N4O3/c1-3-37(4-2)18-11-19-38-21-26(30-28(38)16-10-17-29(30)41-22-23-12-6-5-7-13-23)32-31(33(39)36-34(32)40)25-20-35-27-15-9-8-14-24(25)27/h5-10,12-17,20-21,35H,3-4,11,18-19,22H2,1-2H3,(H,36,39,40)
InChIKeyNXJHFGRTLICQAZ-UHFFFAOYSA-N
XLogP6.00
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[1-[3-(diethylamino)propyl]-4-phenylmethoxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[1-[3-(diethylamino)propyl]-4-phenylmethoxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione (CID 22409474) is 3-[1-[3-(diethylamino)propyl]-4-phenylmethoxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[1-[3-(diethylamino)propyl]-4-phenylmethoxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[1-[3-(diethylamino)propyl]-4-phenylmethoxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione is CCN(CC)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2c(OCc3ccccc3)cccc21.
What is the InChIKey of 3-[1-[3-(diethylamino)propyl]-4-phenylmethoxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The InChIKey is NXJHFGRTLICQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O3/c1-3-37(4-2)18-11-19-38-21-26(30-28(38)16-10-17-29(30)41-22-23-12-6-5-7-13-23)32-31(33(39)36-34(32)40)25-20-35-27-15-9-8-14-24(25)27/h5-10,12-17,20-21,35H,3-4,11,18-19,22H2,1-2H3,(H,36,39,40).
What are the key properties of 3-[1-[3-(diethylamino)propyl]-4-phenylmethoxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
3-[1-[3-(diethylamino)propyl]-4-phenylmethoxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 546.67 g/mol, XLogP of 6.00, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(diethylamino)propyl]-4-phenylmethoxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 22409474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).