3-(5-chloro-1-methylindol-3-yl)-4-[1-(3-morpholin-4-ylpropyl)indazol-3-yl]pyrrole-2,5-dione

C27H26ClN5O3 — CID 10185555

IUPAC3-(5-chloro-1-methylindol-3-yl)-4-[1-(3-morpholin-4-ylpropyl)indazol-3-yl]pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3nn(CCCN4CCOCC4)c4ccccc34)C(=O)NC2=O)c2cc(Cl)ccc21
InChIInChI=1S/C27H26ClN5O3/c1-31-16-20(19-15-17(28)7-8-21(19)31)23-24(27(35)29-26(23)34)25-18-5-2-3-6-22(18)33(30-25)10-4-9-32-11-13-36-14-12-32/h2-3,5-8,15-16H,4,9-14H2,1H3,(H,29,34,35)
InChIKeyMVVVLHMEGQKMEP-UHFFFAOYSA-N
MW503.99 g/mol
LogP3.47
Rot. Bonds6

About 3-(5-chloro-1-methylindol-3-yl)-4-[1-(3-morpholin-4-ylpropyl)indazol-3-yl]pyrrole-2,5-dione

3-(5-chloro-1-methylindol-3-yl)-4-[1-(3-morpholin-4-ylpropyl)indazol-3-yl]pyrrole-2,5-dione (PubChem CID 10185555) has the molecular formula C27H26ClN5O3 and a molecular weight of 503.99 g/mol. Its IUPAC name is 3-(5-chloro-1-methylindol-3-yl)-4-[1-(3-morpholin-4-ylpropyl)indazol-3-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(5-chloro-1-methylindol-3-yl)-4-[1-(3-morpholin-4-ylpropyl)indazol-3-yl]pyrrole-2,5-dione
PubChem CID10185555
Molecular FormulaC27H26ClN5O3
Molecular Weight503.99 g/mol
Exact Mass503.17
IUPAC Name3-(5-chloro-1-methylindol-3-yl)-4-[1-(3-morpholin-4-ylpropyl)indazol-3-yl]pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3nn(CCCN4CCOCC4)c4ccccc34)C(=O)NC2=O)c2cc(Cl)ccc21
InChIInChI=1S/C27H26ClN5O3/c1-31-16-20(19-15-17(28)7-8-21(19)31)23-24(27(35)29-26(23)34)25-18-5-2-3-6-22(18)33(30-25)10-4-9-32-11-13-36-14-12-32/h2-3,5-8,15-16H,4,9-14H2,1H3,(H,29,34,35)
InChIKeyMVVVLHMEGQKMEP-UHFFFAOYSA-N
XLogP3.47
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.99
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(5-chloro-1-methylindol-3-yl)-4-[1-(3-morpholin-4-ylpropyl)indazol-3-yl]pyrrole-2,5-dione?
The IUPAC name of 3-(5-chloro-1-methylindol-3-yl)-4-[1-(3-morpholin-4-ylpropyl)indazol-3-yl]pyrrole-2,5-dione (CID 10185555) is 3-(5-chloro-1-methylindol-3-yl)-4-[1-(3-morpholin-4-ylpropyl)indazol-3-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(5-chloro-1-methylindol-3-yl)-4-[1-(3-morpholin-4-ylpropyl)indazol-3-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-(5-chloro-1-methylindol-3-yl)-4-[1-(3-morpholin-4-ylpropyl)indazol-3-yl]pyrrole-2,5-dione is Cn1cc(C2=C(c3nn(CCCN4CCOCC4)c4ccccc34)C(=O)NC2=O)c2cc(Cl)ccc21.
What is the InChIKey of 3-(5-chloro-1-methylindol-3-yl)-4-[1-(3-morpholin-4-ylpropyl)indazol-3-yl]pyrrole-2,5-dione?
The InChIKey is MVVVLHMEGQKMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O3/c1-31-16-20(19-15-17(28)7-8-21(19)31)23-24(27(35)29-26(23)34)25-18-5-2-3-6-22(18)33(30-25)10-4-9-32-11-13-36-14-12-32/h2-3,5-8,15-16H,4,9-14H2,1H3,(H,29,34,35).
What are the key properties of 3-(5-chloro-1-methylindol-3-yl)-4-[1-(3-morpholin-4-ylpropyl)indazol-3-yl]pyrrole-2,5-dione?
3-(5-chloro-1-methylindol-3-yl)-4-[1-(3-morpholin-4-ylpropyl)indazol-3-yl]pyrrole-2,5-dione has a molecular weight of 503.99 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1-methylindol-3-yl)-4-[1-(3-morpholin-4-ylpropyl)indazol-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 10185555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).