3-(1-methylindol-3-yl)-1-[3-(1-methylindol-3-yl)-2,5-dioxo-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrol-1-yl]-4-(1-piperidin-4-ylindol-3-yl)pyrrole-2,5-dione

C58H51N9O4 — CID 91098459

IUPAC3-(1-methylindol-3-yl)-1-[3-(1-methylindol-3-yl)-2,5-dioxo-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrol-1-yl]-4-(1-piperidin-4-ylindol-3-yl)pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3cn(C4CCNCC4)c4ccccc34)C(=O)N(N3C(=O)C(c4cn(C)c5ccccc45)=C(c4cn(C5CCN(Cc6ccccn6)CC5)c5ccccc45)C3=O)C2=O)c2ccccc21
InChIInChI=1S/C58H51N9O4/c1-61-32-43(39-14-3-7-18-47(39)61)51-53(45-34-64(37-22-27-59-28-23-37)49-20-9-5-16-41(45)49)57(70)66(55(51)68)67-56(69)52(44-33-62(2)48-19-8-4-15-40(44)48)54(58(67)71)46-35-65(50-21-10-6-17-42(46)50)38-24-29-63(30-25-38)31-36-13-11-12-26-60-36/h3-21,26,32-35,37-38,59H,22-25,27-31H2,1-2H3
InChIKeyTZCMJAQMYFYDTQ-UHFFFAOYSA-N
MW938.11 g/mol
LogP8.91
Rot. Bonds9

About 3-(1-methylindol-3-yl)-1-[3-(1-methylindol-3-yl)-2,5-dioxo-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrol-1-yl]-4-(1-piperidin-4-ylindol-3-yl)pyrrole-2,5-dione

3-(1-methylindol-3-yl)-1-[3-(1-methylindol-3-yl)-2,5-dioxo-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrol-1-yl]-4-(1-piperidin-4-ylindol-3-yl)pyrrole-2,5-dione (PubChem CID 91098459) has the molecular formula C58H51N9O4 and a molecular weight of 938.11 g/mol. Its IUPAC name is 3-(1-methylindol-3-yl)-1-[3-(1-methylindol-3-yl)-2,5-dioxo-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrol-1-yl]-4-(1-piperidin-4-ylindol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1-methylindol-3-yl)-1-[3-(1-methylindol-3-yl)-2,5-dioxo-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrol-1-yl]-4-(1-piperidin-4-ylindol-3-yl)pyrrole-2,5-dione
PubChem CID91098459
Molecular FormulaC58H51N9O4
Molecular Weight938.11 g/mol
Exact Mass937.41
IUPAC Name3-(1-methylindol-3-yl)-1-[3-(1-methylindol-3-yl)-2,5-dioxo-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrol-1-yl]-4-(1-piperidin-4-ylindol-3-yl)pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3cn(C4CCNCC4)c4ccccc34)C(=O)N(N3C(=O)C(c4cn(C)c5ccccc45)=C(c4cn(C5CCN(Cc6ccccn6)CC5)c5ccccc45)C3=O)C2=O)c2ccccc21
InChIInChI=1S/C58H51N9O4/c1-61-32-43(39-14-3-7-18-47(39)61)51-53(45-34-64(37-22-27-59-28-23-37)49-20-9-5-16-41(45)49)57(70)66(55(51)68)67-56(69)52(44-33-62(2)48-19-8-4-15-40(44)48)54(58(67)71)46-35-65(50-21-10-6-17-42(46)50)38-24-29-63(30-25-38)31-36-13-11-12-26-60-36/h3-21,26,32-35,37-38,59H,22-25,27-31H2,1-2H3
InChIKeyTZCMJAQMYFYDTQ-UHFFFAOYSA-N
XLogP8.91
TPSA122.64 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.11
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-methylindol-3-yl)-1-[3-(1-methylindol-3-yl)-2,5-dioxo-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrol-1-yl]-4-(1-piperidin-4-ylindol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(1-methylindol-3-yl)-1-[3-(1-methylindol-3-yl)-2,5-dioxo-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrol-1-yl]-4-(1-piperidin-4-ylindol-3-yl)pyrrole-2,5-dione (CID 91098459) is 3-(1-methylindol-3-yl)-1-[3-(1-methylindol-3-yl)-2,5-dioxo-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrol-1-yl]-4-(1-piperidin-4-ylindol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(1-methylindol-3-yl)-1-[3-(1-methylindol-3-yl)-2,5-dioxo-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrol-1-yl]-4-(1-piperidin-4-ylindol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1-methylindol-3-yl)-1-[3-(1-methylindol-3-yl)-2,5-dioxo-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrol-1-yl]-4-(1-piperidin-4-ylindol-3-yl)pyrrole-2,5-dione is Cn1cc(C2=C(c3cn(C4CCNCC4)c4ccccc34)C(=O)N(N3C(=O)C(c4cn(C)c5ccccc45)=C(c4cn(C5CCN(Cc6ccccn6)CC5)c5ccccc45)C3=O)C2=O)c2ccccc21.
What is the InChIKey of 3-(1-methylindol-3-yl)-1-[3-(1-methylindol-3-yl)-2,5-dioxo-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrol-1-yl]-4-(1-piperidin-4-ylindol-3-yl)pyrrole-2,5-dione?
The InChIKey is TZCMJAQMYFYDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H51N9O4/c1-61-32-43(39-14-3-7-18-47(39)61)51-53(45-34-64(37-22-27-59-28-23-37)49-20-9-5-16-41(45)49)57(70)66(55(51)68)67-56(69)52(44-33-62(2)48-19-8-4-15-40(44)48)54(58(67)71)46-35-65(50-21-10-6-17-42(46)50)38-24-29-63(30-25-38)31-36-13-11-12-26-60-36/h3-21,26,32-35,37-38,59H,22-25,27-31H2,1-2H3.
What are the key properties of 3-(1-methylindol-3-yl)-1-[3-(1-methylindol-3-yl)-2,5-dioxo-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrol-1-yl]-4-(1-piperidin-4-ylindol-3-yl)pyrrole-2,5-dione?
3-(1-methylindol-3-yl)-1-[3-(1-methylindol-3-yl)-2,5-dioxo-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrol-1-yl]-4-(1-piperidin-4-ylindol-3-yl)pyrrole-2,5-dione has a molecular weight of 938.11 g/mol, XLogP of 8.91, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylindol-3-yl)-1-[3-(1-methylindol-3-yl)-2,5-dioxo-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrol-1-yl]-4-(1-piperidin-4-ylindol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 91098459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).