3-[1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]indol-3-yl]-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrole-2,5-dione

C27H28N4O3S — CID 67239503

IUPAC3-[1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]indol-3-yl]-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrole-2,5-dione
SMILESCOCCN1CCC(Cn2cc(C3=C(c4c[nH]c5ccsc45)C(=O)NC3=O)c3ccccc32)CC1
InChIInChI=1S/C27H28N4O3S/c1-34-12-11-30-9-6-17(7-10-30)15-31-16-20(18-4-2-3-5-22(18)31)24-23(26(32)29-27(24)33)19-14-28-21-8-13-35-25(19)21/h2-5,8,13-14,16-17,28H,6-7,9-12,15H2,1H3,(H,29,32,33)
InChIKeyKTMZEFOIQOJSDT-UHFFFAOYSA-N
MW488.61 g/mol
LogP4.11
Rot. Bonds7

About 3-[1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]indol-3-yl]-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrole-2,5-dione

3-[1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]indol-3-yl]-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrole-2,5-dione (PubChem CID 67239503) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is 3-[1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]indol-3-yl]-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]indol-3-yl]-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrole-2,5-dione
PubChem CID67239503
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC Name3-[1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]indol-3-yl]-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrole-2,5-dione
SMILESCOCCN1CCC(Cn2cc(C3=C(c4c[nH]c5ccsc45)C(=O)NC3=O)c3ccccc32)CC1
InChIInChI=1S/C27H28N4O3S/c1-34-12-11-30-9-6-17(7-10-30)15-31-16-20(18-4-2-3-5-22(18)31)24-23(26(32)29-27(24)33)19-14-28-21-8-13-35-25(19)21/h2-5,8,13-14,16-17,28H,6-7,9-12,15H2,1H3,(H,29,32,33)
InChIKeyKTMZEFOIQOJSDT-UHFFFAOYSA-N
XLogP4.11
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]indol-3-yl]-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]indol-3-yl]-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrole-2,5-dione (CID 67239503) is 3-[1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]indol-3-yl]-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]indol-3-yl]-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]indol-3-yl]-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrole-2,5-dione is COCCN1CCC(Cn2cc(C3=C(c4c[nH]c5ccsc45)C(=O)NC3=O)c3ccccc32)CC1.
What is the InChIKey of 3-[1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]indol-3-yl]-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrole-2,5-dione?
The InChIKey is KTMZEFOIQOJSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-34-12-11-30-9-6-17(7-10-30)15-31-16-20(18-4-2-3-5-22(18)31)24-23(26(32)29-27(24)33)19-14-28-21-8-13-35-25(19)21/h2-5,8,13-14,16-17,28H,6-7,9-12,15H2,1H3,(H,29,32,33).
What are the key properties of 3-[1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]indol-3-yl]-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrole-2,5-dione?
3-[1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]indol-3-yl]-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrole-2,5-dione has a molecular weight of 488.61 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]indol-3-yl]-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrole-2,5-dione is sourced from PubChem (CID 67239503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).