3-(3-benzylindol-1-yl)propan-1-amine;2-[3-(3-benzylindol-1-yl)propyl]isoindole-1,3-dione;hydrochloride

C44H43ClN4O2 — CID 157075101

IUPAC3-(3-benzylindol-1-yl)propan-1-amine;2-[3-(3-benzylindol-1-yl)propyl]isoindole-1,3-dione;hydrochloride
SMILESCl.NCCCn1cc(Cc2ccccc2)c2ccccc21.O=C1c2ccccc2C(=O)N1CCCn1cc(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C26H22N2O2.C18H20N2.ClH/c29-25-22-12-4-5-13-23(22)26(30)28(25)16-8-15-27-18-20(17-19-9-2-1-3-10-19)21-11-6-7-14-24(21)27;19-11-6-12-20-14-16(13-15-7-2-1-3-8-15)17-9-4-5-10-18(17)20;/h1-7,9-14,18H,8,15-17H2;1-5,7-10,14H,6,11-13,19H2;1H
InChIKeyFIVSRRBZXIPEAA-UHFFFAOYSA-N
MW695.31 g/mol
LogP8.92
Rot. Bonds11

About 3-(3-benzylindol-1-yl)propan-1-amine;2-[3-(3-benzylindol-1-yl)propyl]isoindole-1,3-dione;hydrochloride

3-(3-benzylindol-1-yl)propan-1-amine;2-[3-(3-benzylindol-1-yl)propyl]isoindole-1,3-dione;hydrochloride (PubChem CID 157075101) has the molecular formula C44H43ClN4O2 and a molecular weight of 695.31 g/mol. Its IUPAC name is 3-(3-benzylindol-1-yl)propan-1-amine;2-[3-(3-benzylindol-1-yl)propyl]isoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name3-(3-benzylindol-1-yl)propan-1-amine;2-[3-(3-benzylindol-1-yl)propyl]isoindole-1,3-dione;hydrochloride
PubChem CID157075101
Molecular FormulaC44H43ClN4O2
Molecular Weight695.31 g/mol
Exact Mass694.31
IUPAC Name3-(3-benzylindol-1-yl)propan-1-amine;2-[3-(3-benzylindol-1-yl)propyl]isoindole-1,3-dione;hydrochloride
SMILESCl.NCCCn1cc(Cc2ccccc2)c2ccccc21.O=C1c2ccccc2C(=O)N1CCCn1cc(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C26H22N2O2.C18H20N2.ClH/c29-25-22-12-4-5-13-23(22)26(30)28(25)16-8-15-27-18-20(17-19-9-2-1-3-10-19)21-11-6-7-14-24(21)27;19-11-6-12-20-14-16(13-15-7-2-1-3-8-15)17-9-4-5-10-18(17)20;/h1-7,9-14,18H,8,15-17H2;1-5,7-10,14H,6,11-13,19H2;1H
InChIKeyFIVSRRBZXIPEAA-UHFFFAOYSA-N
XLogP8.92
TPSA73.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.31
LogP ≤ 58.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3-phenylpropyl)indol-3-yl]ethanamine
CID 63156675
2-(2-aminoethyl)isoindole-1,3-dione;hydrochloride
CID 22063849
(E)-but-2-enedioic acid;2-[3-[3-(imidazol-1-ylmethyl)indol-1-yl]propyl]isoindole-1,3-dione
CID 23456724
3-(3-phenylindol-1-yl)propan-1-amine
CID 15134122
2-[3-(2-benzyl-4-methylimidazol-1-yl)propyl]isoindole-1,3-dione
CID 19429377
N-[1-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]indol-3-yl]-1-oxo-3-phenylpropan-2-yl]acetamide
CID 122425304
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-(4-phenylbutyl)isoindole-1,3-dione
CID 10468831
2-[3-[3-[3-(dimethylamino)prop-2-enoyl]indol-1-yl]propyl]isoindole-1,3-dione
CID 54338032
N-cyclopropyl-N-[[1-[3-(1,3-dioxoisoindol-2-yl)propyl]indol-3-yl]methyl]morpholine-2-carboxamide
CID 70905472
3-aminopropyl dibenzyl phosphate;dibenzyl 3-(1,3-dioxoisoindol-2-yl)propyl phosphate
CID 158079735
ethyl 4-[3-[(3-aminophenyl)methyl]indol-1-yl]butanoate
CID 19024740

Frequently Asked Questions

What is the IUPAC name of 3-(3-benzylindol-1-yl)propan-1-amine;2-[3-(3-benzylindol-1-yl)propyl]isoindole-1,3-dione;hydrochloride?
The IUPAC name of 3-(3-benzylindol-1-yl)propan-1-amine;2-[3-(3-benzylindol-1-yl)propyl]isoindole-1,3-dione;hydrochloride (CID 157075101) is 3-(3-benzylindol-1-yl)propan-1-amine;2-[3-(3-benzylindol-1-yl)propyl]isoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 3-(3-benzylindol-1-yl)propan-1-amine;2-[3-(3-benzylindol-1-yl)propyl]isoindole-1,3-dione;hydrochloride?
The canonical SMILES for 3-(3-benzylindol-1-yl)propan-1-amine;2-[3-(3-benzylindol-1-yl)propyl]isoindole-1,3-dione;hydrochloride is Cl.NCCCn1cc(Cc2ccccc2)c2ccccc21.O=C1c2ccccc2C(=O)N1CCCn1cc(Cc2ccccc2)c2ccccc21.
What is the InChIKey of 3-(3-benzylindol-1-yl)propan-1-amine;2-[3-(3-benzylindol-1-yl)propyl]isoindole-1,3-dione;hydrochloride?
The InChIKey is FIVSRRBZXIPEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O2.C18H20N2.ClH/c29-25-22-12-4-5-13-23(22)26(30)28(25)16-8-15-27-18-20(17-19-9-2-1-3-10-19)21-11-6-7-14-24(21)27;19-11-6-12-20-14-16(13-15-7-2-1-3-8-15)17-9-4-5-10-18(17)20;/h1-7,9-14,18H,8,15-17H2;1-5,7-10,14H,6,11-13,19H2;1H.
What are the key properties of 3-(3-benzylindol-1-yl)propan-1-amine;2-[3-(3-benzylindol-1-yl)propyl]isoindole-1,3-dione;hydrochloride?
3-(3-benzylindol-1-yl)propan-1-amine;2-[3-(3-benzylindol-1-yl)propyl]isoindole-1,3-dione;hydrochloride has a molecular weight of 695.31 g/mol, XLogP of 8.92, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzylindol-1-yl)propan-1-amine;2-[3-(3-benzylindol-1-yl)propyl]isoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 157075101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).