4-[3-[5-(aminomethyl)-1H-indol-2-yl]-3-oxopropyl]-N-(2-aminophenyl)benzamide

C25H24N4O2 — CID 159603490

IUPAC4-[3-[5-(aminomethyl)-1H-indol-2-yl]-3-oxopropyl]-N-(2-aminophenyl)benzamide
SMILESNCc1ccc2[nH]c(C(=O)CCc3ccc(C(=O)Nc4ccccc4N)cc3)cc2c1
InChIInChI=1S/C25H24N4O2/c26-15-17-7-11-21-19(13-17)14-23(28-21)24(30)12-8-16-5-9-18(10-6-16)25(31)29-22-4-2-1-3-20(22)27/h1-7,9-11,13-14,28H,8,12,15,26-27H2,(H,29,31)
InChIKeyMLUBZCGTNOCIMU-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.28
Rot. Bonds7

About 4-[3-[5-(aminomethyl)-1H-indol-2-yl]-3-oxopropyl]-N-(2-aminophenyl)benzamide

4-[3-[5-(aminomethyl)-1H-indol-2-yl]-3-oxopropyl]-N-(2-aminophenyl)benzamide (PubChem CID 159603490) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-[3-[5-(aminomethyl)-1H-indol-2-yl]-3-oxopropyl]-N-(2-aminophenyl)benzamide.

Molecular Properties

Compound Name4-[3-[5-(aminomethyl)-1H-indol-2-yl]-3-oxopropyl]-N-(2-aminophenyl)benzamide
PubChem CID159603490
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name4-[3-[5-(aminomethyl)-1H-indol-2-yl]-3-oxopropyl]-N-(2-aminophenyl)benzamide
SMILESNCc1ccc2[nH]c(C(=O)CCc3ccc(C(=O)Nc4ccccc4N)cc3)cc2c1
InChIInChI=1S/C25H24N4O2/c26-15-17-7-11-21-19(13-17)14-23(28-21)24(30)12-8-16-5-9-18(10-6-16)25(31)29-22-4-2-1-3-20(22)27/h1-7,9-11,13-14,28H,8,12,15,26-27H2,(H,29,31)
InChIKeyMLUBZCGTNOCIMU-UHFFFAOYSA-N
XLogP4.28
TPSA114.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-(aminomethyl)-1H-indol-2-yl]-3-oxopropyl]-N-(2-aminophenyl)benzamide?
The IUPAC name of 4-[3-[5-(aminomethyl)-1H-indol-2-yl]-3-oxopropyl]-N-(2-aminophenyl)benzamide (CID 159603490) is 4-[3-[5-(aminomethyl)-1H-indol-2-yl]-3-oxopropyl]-N-(2-aminophenyl)benzamide.
What is the SMILES notation for 4-[3-[5-(aminomethyl)-1H-indol-2-yl]-3-oxopropyl]-N-(2-aminophenyl)benzamide?
The canonical SMILES for 4-[3-[5-(aminomethyl)-1H-indol-2-yl]-3-oxopropyl]-N-(2-aminophenyl)benzamide is NCc1ccc2[nH]c(C(=O)CCc3ccc(C(=O)Nc4ccccc4N)cc3)cc2c1.
What is the InChIKey of 4-[3-[5-(aminomethyl)-1H-indol-2-yl]-3-oxopropyl]-N-(2-aminophenyl)benzamide?
The InChIKey is MLUBZCGTNOCIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2/c26-15-17-7-11-21-19(13-17)14-23(28-21)24(30)12-8-16-5-9-18(10-6-16)25(31)29-22-4-2-1-3-20(22)27/h1-7,9-11,13-14,28H,8,12,15,26-27H2,(H,29,31).
What are the key properties of 4-[3-[5-(aminomethyl)-1H-indol-2-yl]-3-oxopropyl]-N-(2-aminophenyl)benzamide?
4-[3-[5-(aminomethyl)-1H-indol-2-yl]-3-oxopropyl]-N-(2-aminophenyl)benzamide has a molecular weight of 412.49 g/mol, XLogP of 4.28, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-(aminomethyl)-1H-indol-2-yl]-3-oxopropyl]-N-(2-aminophenyl)benzamide is sourced from PubChem (CID 159603490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).