4-[(2-acetamidoethylamino)methyl]-N-[4-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]butyl]benzamide

C31H36N4O4 — CID 44581637

IUPAC4-[(2-acetamidoethylamino)methyl]-N-[4-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]butyl]benzamide
SMILESCC(=O)NCCNCc1ccc(C(=O)NCCCCn2c(-c3ccc(O)cc3)c(C)c3cc(O)ccc32)cc1
InChIInChI=1S/C31H36N4O4/c1-21-28-19-27(38)13-14-29(28)35(30(21)24-9-11-26(37)12-10-24)18-4-3-15-34-31(39)25-7-5-23(6-8-25)20-32-16-17-33-22(2)36/h5-14,19,32,37-38H,3-4,15-18,20H2,1-2H3,(H,33,36)(H,34,39)
InChIKeyKLCNVHZSLYFXDI-UHFFFAOYSA-N
MW528.65 g/mol
LogP4.46
Rot. Bonds12

About 4-[(2-acetamidoethylamino)methyl]-N-[4-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]butyl]benzamide

4-[(2-acetamidoethylamino)methyl]-N-[4-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]butyl]benzamide (PubChem CID 44581637) has the molecular formula C31H36N4O4 and a molecular weight of 528.65 g/mol. Its IUPAC name is 4-[(2-acetamidoethylamino)methyl]-N-[4-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]butyl]benzamide.

Molecular Properties

Compound Name4-[(2-acetamidoethylamino)methyl]-N-[4-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]butyl]benzamide
PubChem CID44581637
Molecular FormulaC31H36N4O4
Molecular Weight528.65 g/mol
Exact Mass528.27
IUPAC Name4-[(2-acetamidoethylamino)methyl]-N-[4-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]butyl]benzamide
SMILESCC(=O)NCCNCc1ccc(C(=O)NCCCCn2c(-c3ccc(O)cc3)c(C)c3cc(O)ccc32)cc1
InChIInChI=1S/C31H36N4O4/c1-21-28-19-27(38)13-14-29(28)35(30(21)24-9-11-26(37)12-10-24)18-4-3-15-34-31(39)25-7-5-23(6-8-25)20-32-16-17-33-22(2)36/h5-14,19,32,37-38H,3-4,15-18,20H2,1-2H3,(H,33,36)(H,34,39)
InChIKeyKLCNVHZSLYFXDI-UHFFFAOYSA-N
XLogP4.46
TPSA115.62 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 54.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(2-acetamidoethylamino)methyl]-N-[4-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]butyl]benzamide with MolForge

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

Launch Full Analysis

Related Compounds

2-(4-hydroxyphenyl)-3-methyl-1-(4-pyrrolidin-1-ylbutyl)indol-5-ol
CID 15925647
2-(4-hydroxyphenyl)-3-methyl-1-propylindol-5-ol
CID 13408392
1-ethyl-4-[4-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]butyl]piperazine-2,3-dione
CID 141451332
2-(4-hydroxyphenyl)-3-methyl-1-(8-pyrrolidin-1-yloctyl)indol-5-ol
CID 15925649
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol
CID 141453727
N-[2-[(4-iodophenyl)methylamino]ethyl]-4-methylbenzamide
CID 65476353
3-methyl-2-(4-phenylselanylphenyl)-1-[6-(propan-2-ylamino)hexyl]indol-5-ol
CID 18984812
N-(2-acetamidoethyl)-4-methylbenzamide
CID 4186573
2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-(pentylamino)ethoxy]phenyl]methyl]indol-5-ol
CID 70202702
N-[2-[(4-phenylphenyl)methylamino]ethyl]acetamide
CID 28684450
4-(acetamidomethyl)-N-[3-(benzimidazol-1-yl)propyl]benzamide
CID 17486518
2,3-dihydroisoindol-1-one;2-(4-hydroxyphenyl)-3-methyl-1-pentylindol-5-ol
CID 23041892

Frequently Asked Questions

What is the IUPAC name of 4-[(2-acetamidoethylamino)methyl]-N-[4-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]butyl]benzamide?
The IUPAC name of 4-[(2-acetamidoethylamino)methyl]-N-[4-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]butyl]benzamide (CID 44581637) is 4-[(2-acetamidoethylamino)methyl]-N-[4-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]butyl]benzamide.
What is the SMILES notation for 4-[(2-acetamidoethylamino)methyl]-N-[4-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]butyl]benzamide?
The canonical SMILES for 4-[(2-acetamidoethylamino)methyl]-N-[4-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]butyl]benzamide is CC(=O)NCCNCc1ccc(C(=O)NCCCCn2c(-c3ccc(O)cc3)c(C)c3cc(O)ccc32)cc1.
What is the InChIKey of 4-[(2-acetamidoethylamino)methyl]-N-[4-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]butyl]benzamide?
The InChIKey is KLCNVHZSLYFXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O4/c1-21-28-19-27(38)13-14-29(28)35(30(21)24-9-11-26(37)12-10-24)18-4-3-15-34-31(39)25-7-5-23(6-8-25)20-32-16-17-33-22(2)36/h5-14,19,32,37-38H,3-4,15-18,20H2,1-2H3,(H,33,36)(H,34,39).
What are the key properties of 4-[(2-acetamidoethylamino)methyl]-N-[4-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]butyl]benzamide?
4-[(2-acetamidoethylamino)methyl]-N-[4-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]butyl]benzamide has a molecular weight of 528.65 g/mol, XLogP of 4.46, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-acetamidoethylamino)methyl]-N-[4-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]butyl]benzamide is sourced from PubChem (CID 44581637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).