3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(1H-indol-5-yl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide

C31H36N6O3S — CID 44569891

IUPAC3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(1H-indol-5-yl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CC(NS(=O)(=O)c2cccc(-c3ccc4[nH]ccc4c3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIInChI=1S/C31H36N6O3S/c32-13-9-21-11-15-37(16-12-21)31(38)29(18-22-3-1-5-26(17-22)30(33)34)36-41(39,40)27-6-2-4-23(20-27)24-7-8-28-25(19-24)10-14-35-28/h1-8,10,14,17,19-21,29,35-36H,9,11-13,15-16,18,32H2,(H3,33,34)
InChIKeyXAYFRJIEUZQYCM-UHFFFAOYSA-N
MW572.74 g/mol
LogP3.60
Rot. Bonds10

About 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(1H-indol-5-yl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide

3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(1H-indol-5-yl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide (PubChem CID 44569891) has the molecular formula C31H36N6O3S and a molecular weight of 572.74 g/mol. Its IUPAC name is 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(1H-indol-5-yl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(1H-indol-5-yl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide
PubChem CID44569891
Molecular FormulaC31H36N6O3S
Molecular Weight572.74 g/mol
Exact Mass572.26
IUPAC Name3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(1H-indol-5-yl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CC(NS(=O)(=O)c2cccc(-c3ccc4[nH]ccc4c3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIInChI=1S/C31H36N6O3S/c32-13-9-21-11-15-37(16-12-21)31(38)29(18-22-3-1-5-26(17-22)30(33)34)36-41(39,40)27-6-2-4-23(20-27)24-7-8-28-25(19-24)10-14-35-28/h1-8,10,14,17,19-21,29,35-36H,9,11-13,15-16,18,32H2,(H3,33,34)
InChIKeyXAYFRJIEUZQYCM-UHFFFAOYSA-N
XLogP3.60
TPSA158.16 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.74
LogP ≤ 53.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(1H-indol-5-yl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(1H-indol-5-yl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide?
The IUPAC name of 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(1H-indol-5-yl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide (CID 44569891) is 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(1H-indol-5-yl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide.
What is the SMILES notation for 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(1H-indol-5-yl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide?
The canonical SMILES for 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(1H-indol-5-yl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CC(NS(=O)(=O)c2cccc(-c3ccc4[nH]ccc4c3)c2)C(=O)N2CCC(CCN)CC2)c1.
What is the InChIKey of 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(1H-indol-5-yl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide?
The InChIKey is XAYFRJIEUZQYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O3S/c32-13-9-21-11-15-37(16-12-21)31(38)29(18-22-3-1-5-26(17-22)30(33)34)36-41(39,40)27-6-2-4-23(20-27)24-7-8-28-25(19-24)10-14-35-28/h1-8,10,14,17,19-21,29,35-36H,9,11-13,15-16,18,32H2,(H3,33,34).
What are the key properties of 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(1H-indol-5-yl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide?
3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(1H-indol-5-yl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide has a molecular weight of 572.74 g/mol, XLogP of 3.60, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-2-[[3-(1H-indol-5-yl)phenyl]sulfonylamino]-3-oxopropyl]benzenecarboximidamide is sourced from PubChem (CID 44569891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).