3-(1H-indol-3-yl)-4-[1-[(1-methylpiperidin-3-yl)methyl]indol-3-yl]pyrrole-2,5-dione

C27H26N4O2 — CID 5327733

IUPAC3-(1H-indol-3-yl)-4-[1-[(1-methylpiperidin-3-yl)methyl]indol-3-yl]pyrrole-2,5-dione
SMILESCN1CCCC(Cn2cc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc32)C1
InChIInChI=1S/C27H26N4O2/c1-30-12-6-7-17(14-30)15-31-16-21(19-9-3-5-11-23(19)31)25-24(26(32)29-27(25)33)20-13-28-22-10-4-2-8-18(20)22/h2-5,8-11,13,16-17,28H,6-7,12,14-15H2,1H3,(H,29,32,33)
InChIKeyHBSZWHXBVARXJV-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.03
Rot. Bonds4

About 3-(1H-indol-3-yl)-4-[1-[(1-methylpiperidin-3-yl)methyl]indol-3-yl]pyrrole-2,5-dione

3-(1H-indol-3-yl)-4-[1-[(1-methylpiperidin-3-yl)methyl]indol-3-yl]pyrrole-2,5-dione (PubChem CID 5327733) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-4-[1-[(1-methylpiperidin-3-yl)methyl]indol-3-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-4-[1-[(1-methylpiperidin-3-yl)methyl]indol-3-yl]pyrrole-2,5-dione
PubChem CID5327733
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name3-(1H-indol-3-yl)-4-[1-[(1-methylpiperidin-3-yl)methyl]indol-3-yl]pyrrole-2,5-dione
SMILESCN1CCCC(Cn2cc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc32)C1
InChIInChI=1S/C27H26N4O2/c1-30-12-6-7-17(14-30)15-31-16-21(19-9-3-5-11-23(19)31)25-24(26(32)29-27(25)33)20-13-28-22-10-4-2-8-18(20)22/h2-5,8-11,13,16-17,28H,6-7,12,14-15H2,1H3,(H,29,32,33)
InChIKeyHBSZWHXBVARXJV-UHFFFAOYSA-N
XLogP4.03
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

CID 33625
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CID 176167
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CID 2396
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CID 9828911
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CID 9804938
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CID 397
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CID 5327686
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CID 2403
CID 2403
CID 23063810
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CID 38102
CID 38102

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-4-[1-[(1-methylpiperidin-3-yl)methyl]indol-3-yl]pyrrole-2,5-dione?
The IUPAC name of 3-(1H-indol-3-yl)-4-[1-[(1-methylpiperidin-3-yl)methyl]indol-3-yl]pyrrole-2,5-dione (CID 5327733) is 3-(1H-indol-3-yl)-4-[1-[(1-methylpiperidin-3-yl)methyl]indol-3-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(1H-indol-3-yl)-4-[1-[(1-methylpiperidin-3-yl)methyl]indol-3-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-(1H-indol-3-yl)-4-[1-[(1-methylpiperidin-3-yl)methyl]indol-3-yl]pyrrole-2,5-dione is CN1CCCC(Cn2cc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc32)C1.
What is the InChIKey of 3-(1H-indol-3-yl)-4-[1-[(1-methylpiperidin-3-yl)methyl]indol-3-yl]pyrrole-2,5-dione?
The InChIKey is HBSZWHXBVARXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-30-12-6-7-17(14-30)15-31-16-21(19-9-3-5-11-23(19)31)25-24(26(32)29-27(25)33)20-13-28-22-10-4-2-8-18(20)22/h2-5,8-11,13,16-17,28H,6-7,12,14-15H2,1H3,(H,29,32,33).
What are the key properties of 3-(1H-indol-3-yl)-4-[1-[(1-methylpiperidin-3-yl)methyl]indol-3-yl]pyrrole-2,5-dione?
3-(1H-indol-3-yl)-4-[1-[(1-methylpiperidin-3-yl)methyl]indol-3-yl]pyrrole-2,5-dione has a molecular weight of 438.53 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-4-[1-[(1-methylpiperidin-3-yl)methyl]indol-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 5327733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).