3-[5-[3-(ethylamino)-3-phenylmethoxypropyl]-1H-indol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione

C39H36N4O4 — CID 67768672

IUPAC3-[5-[3-(ethylamino)-3-phenylmethoxypropyl]-1H-indol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione
SMILESCCNC(CCc1ccc2[nH]cc(C3=C(c4c[nH]c5ccc(OCc6ccccc6)cc45)C(=O)NC3=O)c2c1)OCc1ccccc1
InChIInChI=1S/C39H36N4O4/c1-2-40-35(47-24-27-11-7-4-8-12-27)18-14-25-13-16-33-29(19-25)31(21-41-33)36-37(39(45)43-38(36)44)32-22-42-34-17-15-28(20-30(32)34)46-23-26-9-5-3-6-10-26/h3-13,15-17,19-22,35,40-42H,2,14,18,23-24H2,1H3,(H,43,44,45)
InChIKeyIFEGBMOJNHANPY-UHFFFAOYSA-N
MW624.74 g/mol
LogP6.88
Rot. Bonds13

About 3-[5-[3-(ethylamino)-3-phenylmethoxypropyl]-1H-indol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione

3-[5-[3-(ethylamino)-3-phenylmethoxypropyl]-1H-indol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 67768672) has the molecular formula C39H36N4O4 and a molecular weight of 624.74 g/mol. Its IUPAC name is 3-[5-[3-(ethylamino)-3-phenylmethoxypropyl]-1H-indol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[5-[3-(ethylamino)-3-phenylmethoxypropyl]-1H-indol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID67768672
Molecular FormulaC39H36N4O4
Molecular Weight624.74 g/mol
Exact Mass624.27
IUPAC Name3-[5-[3-(ethylamino)-3-phenylmethoxypropyl]-1H-indol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione
SMILESCCNC(CCc1ccc2[nH]cc(C3=C(c4c[nH]c5ccc(OCc6ccccc6)cc45)C(=O)NC3=O)c2c1)OCc1ccccc1
InChIInChI=1S/C39H36N4O4/c1-2-40-35(47-24-27-11-7-4-8-12-27)18-14-25-13-16-33-29(19-25)31(21-41-33)36-37(39(45)43-38(36)44)32-22-42-34-17-15-28(20-30(32)34)46-23-26-9-5-3-6-10-26/h3-13,15-17,19-22,35,40-42H,2,14,18,23-24H2,1H3,(H,43,44,45)
InChIKeyIFEGBMOJNHANPY-UHFFFAOYSA-N
XLogP6.88
TPSA108.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.74
LogP ≤ 56.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

CID 3499
CID 3499
CID 11224574
CID 11224574
CID 563605
CID 563605
CID 16731836
CID 16731836
CID 11504245
CID 11504245
CID 11569290
CID 11569290
CID 5327674
CID 5327674
CID 5330730
CID 5330730
CID 5330741
CID 5330741
CID 5330743
CID 5330743
CID 5330750
CID 5330750
CID 10237631
CID 10237631

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-(ethylamino)-3-phenylmethoxypropyl]-1H-indol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[5-[3-(ethylamino)-3-phenylmethoxypropyl]-1H-indol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione (CID 67768672) is 3-[5-[3-(ethylamino)-3-phenylmethoxypropyl]-1H-indol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[5-[3-(ethylamino)-3-phenylmethoxypropyl]-1H-indol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[5-[3-(ethylamino)-3-phenylmethoxypropyl]-1H-indol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione is CCNC(CCc1ccc2[nH]cc(C3=C(c4c[nH]c5ccc(OCc6ccccc6)cc45)C(=O)NC3=O)c2c1)OCc1ccccc1.
What is the InChIKey of 3-[5-[3-(ethylamino)-3-phenylmethoxypropyl]-1H-indol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione?
The InChIKey is IFEGBMOJNHANPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N4O4/c1-2-40-35(47-24-27-11-7-4-8-12-27)18-14-25-13-16-33-29(19-25)31(21-41-33)36-37(39(45)43-38(36)44)32-22-42-34-17-15-28(20-30(32)34)46-23-26-9-5-3-6-10-26/h3-13,15-17,19-22,35,40-42H,2,14,18,23-24H2,1H3,(H,43,44,45).
What are the key properties of 3-[5-[3-(ethylamino)-3-phenylmethoxypropyl]-1H-indol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione?
3-[5-[3-(ethylamino)-3-phenylmethoxypropyl]-1H-indol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 624.74 g/mol, XLogP of 6.88, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-(ethylamino)-3-phenylmethoxypropyl]-1H-indol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 67768672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).