1-[(3S)-3-[2-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]ethoxy]butyl]-3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione

C46H36N6O5 — CID 70892353

IUPAC1-[(3S)-3-[2-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]ethoxy]butyl]-3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione
SMILESC[C@@H](CCN1C(=O)C(c2c[nH]c3ccccc23)=C(c2c[nH]c3ccccc23)C1=O)OCCN1C(=O)C(c2c[nH]c3ccccc23)=C(c2c[nH]c3ccccc23)C1=O
InChIInChI=1S/C46H36N6O5/c1-26(18-19-51-43(53)39(31-22-47-35-14-6-2-10-27(31)35)40(44(51)54)32-23-48-36-15-7-3-11-28(32)36)57-21-20-52-45(55)41(33-24-49-37-16-8-4-12-29(33)37)42(46(52)56)34-25-50-38-17-9-5-13-30(34)38/h2-17,22-26,47-50H,18-21H2,1H3/t26-/m0/s1
InChIKeyGKVIVEQGHBPMBX-SANMLTNESA-N
MW752.83 g/mol
LogP7.67
Rot. Bonds11

About 1-[(3S)-3-[2-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]ethoxy]butyl]-3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione

1-[(3S)-3-[2-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]ethoxy]butyl]-3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 70892353) has the molecular formula C46H36N6O5 and a molecular weight of 752.83 g/mol. Its IUPAC name is 1-[(3S)-3-[2-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]ethoxy]butyl]-3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(3S)-3-[2-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]ethoxy]butyl]-3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID70892353
Molecular FormulaC46H36N6O5
Molecular Weight752.83 g/mol
Exact Mass752.27
IUPAC Name1-[(3S)-3-[2-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]ethoxy]butyl]-3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione
SMILESC[C@@H](CCN1C(=O)C(c2c[nH]c3ccccc23)=C(c2c[nH]c3ccccc23)C1=O)OCCN1C(=O)C(c2c[nH]c3ccccc23)=C(c2c[nH]c3ccccc23)C1=O
InChIInChI=1S/C46H36N6O5/c1-26(18-19-51-43(53)39(31-22-47-35-14-6-2-10-27(31)35)40(44(51)54)32-23-48-36-15-7-3-11-28(32)36)57-21-20-52-45(55)41(33-24-49-37-16-8-4-12-29(33)37)42(46(52)56)34-25-50-38-17-9-5-13-30(34)38/h2-17,22-26,47-50H,18-21H2,1H3/t26-/m0/s1
InChIKeyGKVIVEQGHBPMBX-SANMLTNESA-N
XLogP7.67
TPSA147.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.83
LogP ≤ 57.67
H-Bond Donors ≤ 54
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 1-[(3S)-3-[2-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]ethoxy]butyl]-3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 1-[(3S)-3-[2-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]ethoxy]butyl]-3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione (CID 70892353) is 1-[(3S)-3-[2-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]ethoxy]butyl]-3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-[(3S)-3-[2-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]ethoxy]butyl]-3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-[(3S)-3-[2-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]ethoxy]butyl]-3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione is C[C@@H](CCN1C(=O)C(c2c[nH]c3ccccc23)=C(c2c[nH]c3ccccc23)C1=O)OCCN1C(=O)C(c2c[nH]c3ccccc23)=C(c2c[nH]c3ccccc23)C1=O.
What is the InChIKey of 1-[(3S)-3-[2-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]ethoxy]butyl]-3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione?
The InChIKey is GKVIVEQGHBPMBX-SANMLTNESA-N. The full InChI is InChI=1S/C46H36N6O5/c1-26(18-19-51-43(53)39(31-22-47-35-14-6-2-10-27(31)35)40(44(51)54)32-23-48-36-15-7-3-11-28(32)36)57-21-20-52-45(55)41(33-24-49-37-16-8-4-12-29(33)37)42(46(52)56)34-25-50-38-17-9-5-13-30(34)38/h2-17,22-26,47-50H,18-21H2,1H3/t26-/m0/s1.
What are the key properties of 1-[(3S)-3-[2-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]ethoxy]butyl]-3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione?
1-[(3S)-3-[2-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]ethoxy]butyl]-3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 752.83 g/mol, XLogP of 7.67, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[2-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]ethoxy]butyl]-3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 70892353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).