3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1-isoquinolin-4-ylindol-3-yl)pyrrole-2,5-dione

C33H28N6O2 — CID 10209108

IUPAC3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1-isoquinolin-4-ylindol-3-yl)pyrrole-2,5-dione
SMILESCN(C)CCCn1nc(C2=C(c3cn(-c4cncc5ccccc45)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C33H28N6O2/c1-37(2)16-9-17-39-27-15-8-6-13-24(27)31(36-39)30-29(32(40)35-33(30)41)25-20-38(26-14-7-5-12-23(25)26)28-19-34-18-21-10-3-4-11-22(21)28/h3-8,10-15,18-20H,9,16-17H2,1-2H3,(H,35,40,41)
InChIKeyLMIPLKOPDQGFNB-UHFFFAOYSA-N
MW540.63 g/mol
LogP5.05
Rot. Bonds7

About 3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1-isoquinolin-4-ylindol-3-yl)pyrrole-2,5-dione

3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1-isoquinolin-4-ylindol-3-yl)pyrrole-2,5-dione (PubChem CID 10209108) has the molecular formula C33H28N6O2 and a molecular weight of 540.63 g/mol. Its IUPAC name is 3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1-isoquinolin-4-ylindol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1-isoquinolin-4-ylindol-3-yl)pyrrole-2,5-dione
PubChem CID10209108
Molecular FormulaC33H28N6O2
Molecular Weight540.63 g/mol
Exact Mass540.23
IUPAC Name3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1-isoquinolin-4-ylindol-3-yl)pyrrole-2,5-dione
SMILESCN(C)CCCn1nc(C2=C(c3cn(-c4cncc5ccccc45)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C33H28N6O2/c1-37(2)16-9-17-39-27-15-8-6-13-24(27)31(36-39)30-29(32(40)35-33(30)41)25-20-38(26-14-7-5-12-23(25)26)28-19-34-18-21-10-3-4-11-22(21)28/h3-8,10-15,18-20H,9,16-17H2,1-2H3,(H,35,40,41)
InChIKeyLMIPLKOPDQGFNB-UHFFFAOYSA-N
XLogP5.05
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.63
LogP ≤ 55.05
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-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1-isoquinolin-4-ylindol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1-isoquinolin-4-ylindol-3-yl)pyrrole-2,5-dione (CID 10209108) is 3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1-isoquinolin-4-ylindol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1-isoquinolin-4-ylindol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1-isoquinolin-4-ylindol-3-yl)pyrrole-2,5-dione is CN(C)CCCn1nc(C2=C(c3cn(-c4cncc5ccccc45)c4ccccc34)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of 3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1-isoquinolin-4-ylindol-3-yl)pyrrole-2,5-dione?
The InChIKey is LMIPLKOPDQGFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N6O2/c1-37(2)16-9-17-39-27-15-8-6-13-24(27)31(36-39)30-29(32(40)35-33(30)41)25-20-38(26-14-7-5-12-23(25)26)28-19-34-18-21-10-3-4-11-22(21)28/h3-8,10-15,18-20H,9,16-17H2,1-2H3,(H,35,40,41).
What are the key properties of 3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1-isoquinolin-4-ylindol-3-yl)pyrrole-2,5-dione?
3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1-isoquinolin-4-ylindol-3-yl)pyrrole-2,5-dione has a molecular weight of 540.63 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1-isoquinolin-4-ylindol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 10209108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).