3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride

C26H27ClN4O2 — CID 18780242

IUPAC3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride
SMILESCN(C)CCCn1cc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c2ccccc21.Cl
InChIInChI=1S/C26H26N4O2.ClH/c1-28(2)13-8-14-30-16-20(18-10-5-7-12-22(18)30)24-23(25(31)27-26(24)32)19-15-29(3)21-11-6-4-9-17(19)21;/h4-7,9-12,15-16H,8,13-14H2,1-3H3,(H,27,31,32);1H
InChIKeyKLSCZUWZFOBOCZ-UHFFFAOYSA-N
MW462.98 g/mol
LogP4.07
Rot. Bonds6

About 3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride

3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride (PubChem CID 18780242) has the molecular formula C26H27ClN4O2 and a molecular weight of 462.98 g/mol. Its IUPAC name is 3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride.

Molecular Properties

Compound Name3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride
PubChem CID18780242
Molecular FormulaC26H27ClN4O2
Molecular Weight462.98 g/mol
Exact Mass462.18
IUPAC Name3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride
SMILESCN(C)CCCn1cc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c2ccccc21.Cl
InChIInChI=1S/C26H26N4O2.ClH/c1-28(2)13-8-14-30-16-20(18-10-5-7-12-22(18)30)24-23(25(31)27-26(24)32)19-15-29(3)21-11-6-4-9-17(19)21;/h4-7,9-12,15-16H,8,13-14H2,1-3H3,(H,27,31,32);1H
InChIKeyKLSCZUWZFOBOCZ-UHFFFAOYSA-N
XLogP4.07
TPSA59.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride?
The IUPAC name of 3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride (CID 18780242) is 3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride.
What is the SMILES notation for 3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride?
The canonical SMILES for 3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride is CN(C)CCCn1cc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c2ccccc21.Cl.
What is the InChIKey of 3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride?
The InChIKey is KLSCZUWZFOBOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2.ClH/c1-28(2)13-8-14-30-16-20(18-10-5-7-12-22(18)30)24-23(25(31)27-26(24)32)19-15-29(3)21-11-6-4-9-17(19)21;/h4-7,9-12,15-16H,8,13-14H2,1-3H3,(H,27,31,32);1H.
What are the key properties of 3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride?
3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride has a molecular weight of 462.98 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride is sourced from PubChem (CID 18780242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).