3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(3-hydroxypropoxy)-1-phenylpyrrole-2,5-dione

C26H29N3O4 — CID 69095471

IUPAC3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(3-hydroxypropoxy)-1-phenylpyrrole-2,5-dione
SMILESCN(C)CCCn1cc(C2=C(OCCCO)C(=O)N(c3ccccc3)C2=O)c2ccccc21
InChIInChI=1S/C26H29N3O4/c1-27(2)14-8-15-28-18-21(20-12-6-7-13-22(20)28)23-24(33-17-9-16-30)26(32)29(25(23)31)19-10-4-3-5-11-19/h3-7,10-13,18,30H,8-9,14-17H2,1-2H3
InChIKeyIEWUBAAZFYVMGL-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.28
Rot. Bonds10

About 3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(3-hydroxypropoxy)-1-phenylpyrrole-2,5-dione

3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(3-hydroxypropoxy)-1-phenylpyrrole-2,5-dione (PubChem CID 69095471) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(3-hydroxypropoxy)-1-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(3-hydroxypropoxy)-1-phenylpyrrole-2,5-dione
PubChem CID69095471
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(3-hydroxypropoxy)-1-phenylpyrrole-2,5-dione
SMILESCN(C)CCCn1cc(C2=C(OCCCO)C(=O)N(c3ccccc3)C2=O)c2ccccc21
InChIInChI=1S/C26H29N3O4/c1-27(2)14-8-15-28-18-21(20-12-6-7-13-22(20)28)23-24(33-17-9-16-30)26(32)29(25(23)31)19-10-4-3-5-11-19/h3-7,10-13,18,30H,8-9,14-17H2,1-2H3
InChIKeyIEWUBAAZFYVMGL-UHFFFAOYSA-N
XLogP3.28
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ruboxistaurin
CID 153999
Iron oxide, spent
CID 5327711
3-[3-(2,3-Dihydroxy-Propylamino)-Phenyl]-4-(5-Fluoro-1-Methyl-1h-Indol-3-Yl)-Pyrrole-2,5-Dione
CID 11560568
3-(1-methyl-1H-indol-3-yl)-4-(3-methylphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 5327706
3-[1-(2-hydroxyethyl)-1H-indol-3-yl]-4-(1-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 5327928
3-[1-(3-Hydroxypropyl)-1H-indol-3-yl]-4-(1-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione
CID 5327929
3-[1-(4-hydroxybutyl)-1H-indol-3-yl]-4-(1-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 5327930
3-[1-(5-hydroxypentyl)-1H-indol-3-yl]-4-(1-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 5327931
(18S)-18-(hydroxymethyl)-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione
CID 10455969
3-(3-(3-hydroxypropylamino)phenyl)-4-(1-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione
CID 12018144
1-(1-Benzylindol-3-yl)-2-morpholin-4-ylethane-1,2-dione
CID 2974537
Ruboxistaurin hydrochloride
CID 9870785

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(3-hydroxypropoxy)-1-phenylpyrrole-2,5-dione?
The IUPAC name of 3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(3-hydroxypropoxy)-1-phenylpyrrole-2,5-dione (CID 69095471) is 3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(3-hydroxypropoxy)-1-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(3-hydroxypropoxy)-1-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(3-hydroxypropoxy)-1-phenylpyrrole-2,5-dione is CN(C)CCCn1cc(C2=C(OCCCO)C(=O)N(c3ccccc3)C2=O)c2ccccc21.
What is the InChIKey of 3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(3-hydroxypropoxy)-1-phenylpyrrole-2,5-dione?
The InChIKey is IEWUBAAZFYVMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-27(2)14-8-15-28-18-21(20-12-6-7-13-22(20)28)23-24(33-17-9-16-30)26(32)29(25(23)31)19-10-4-3-5-11-19/h3-7,10-13,18,30H,8-9,14-17H2,1-2H3.
What are the key properties of 3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(3-hydroxypropoxy)-1-phenylpyrrole-2,5-dione?
3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(3-hydroxypropoxy)-1-phenylpyrrole-2,5-dione has a molecular weight of 447.54 g/mol, XLogP of 3.28, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(3-hydroxypropoxy)-1-phenylpyrrole-2,5-dione is sourced from PubChem (CID 69095471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).