3-[2-[[3-(aminomethyl)phenyl]methyl]-1H-indol-3-yl]-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione;hydrochloride

C29H25ClN4O2 — CID 70345134

IUPAC3-[2-[[3-(aminomethyl)phenyl]methyl]-1H-indol-3-yl]-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione;hydrochloride
SMILESCc1[nH]c2ccccc2c1C1=C(c2c(Cc3cccc(CN)c3)[nH]c3ccccc23)C(=O)NC1=O.Cl
InChIInChI=1S/C29H24N4O2.ClH/c1-16-24(19-9-2-4-11-21(19)31-16)26-27(29(35)33-28(26)34)25-20-10-3-5-12-22(20)32-23(25)14-17-7-6-8-18(13-17)15-30;/h2-13,31-32H,14-15,30H2,1H3,(H,33,34,35);1H
InChIKeyDDLLLNONRICITL-UHFFFAOYSA-N
MW497.00 g/mol
LogP5.00
Rot. Bonds5

About 3-[2-[[3-(aminomethyl)phenyl]methyl]-1H-indol-3-yl]-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione;hydrochloride

3-[2-[[3-(aminomethyl)phenyl]methyl]-1H-indol-3-yl]-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione;hydrochloride (PubChem CID 70345134) has the molecular formula C29H25ClN4O2 and a molecular weight of 497.00 g/mol. Its IUPAC name is 3-[2-[[3-(aminomethyl)phenyl]methyl]-1H-indol-3-yl]-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione;hydrochloride.

Molecular Properties

Compound Name3-[2-[[3-(aminomethyl)phenyl]methyl]-1H-indol-3-yl]-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione;hydrochloride
PubChem CID70345134
Molecular FormulaC29H25ClN4O2
Molecular Weight497.00 g/mol
Exact Mass496.17
IUPAC Name3-[2-[[3-(aminomethyl)phenyl]methyl]-1H-indol-3-yl]-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione;hydrochloride
SMILESCc1[nH]c2ccccc2c1C1=C(c2c(Cc3cccc(CN)c3)[nH]c3ccccc23)C(=O)NC1=O.Cl
InChIInChI=1S/C29H24N4O2.ClH/c1-16-24(19-9-2-4-11-21(19)31-16)26-27(29(35)33-28(26)34)25-20-10-3-5-12-22(20)32-23(25)14-17-7-6-8-18(13-17)15-30;/h2-13,31-32H,14-15,30H2,1H3,(H,33,34,35);1H
InChIKeyDDLLLNONRICITL-UHFFFAOYSA-N
XLogP5.00
TPSA103.77 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.00
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-[2-[[3-(aminomethyl)phenyl]methyl]-1H-indol-3-yl]-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione;hydrochloride?
The IUPAC name of 3-[2-[[3-(aminomethyl)phenyl]methyl]-1H-indol-3-yl]-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione;hydrochloride (CID 70345134) is 3-[2-[[3-(aminomethyl)phenyl]methyl]-1H-indol-3-yl]-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione;hydrochloride.
What is the SMILES notation for 3-[2-[[3-(aminomethyl)phenyl]methyl]-1H-indol-3-yl]-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione;hydrochloride?
The canonical SMILES for 3-[2-[[3-(aminomethyl)phenyl]methyl]-1H-indol-3-yl]-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione;hydrochloride is Cc1[nH]c2ccccc2c1C1=C(c2c(Cc3cccc(CN)c3)[nH]c3ccccc23)C(=O)NC1=O.Cl.
What is the InChIKey of 3-[2-[[3-(aminomethyl)phenyl]methyl]-1H-indol-3-yl]-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione;hydrochloride?
The InChIKey is DDLLLNONRICITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O2.ClH/c1-16-24(19-9-2-4-11-21(19)31-16)26-27(29(35)33-28(26)34)25-20-10-3-5-12-22(20)32-23(25)14-17-7-6-8-18(13-17)15-30;/h2-13,31-32H,14-15,30H2,1H3,(H,33,34,35);1H.
What are the key properties of 3-[2-[[3-(aminomethyl)phenyl]methyl]-1H-indol-3-yl]-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione;hydrochloride?
3-[2-[[3-(aminomethyl)phenyl]methyl]-1H-indol-3-yl]-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione;hydrochloride has a molecular weight of 497.00 g/mol, XLogP of 5.00, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-(aminomethyl)phenyl]methyl]-1H-indol-3-yl]-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione;hydrochloride is sourced from PubChem (CID 70345134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).