N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-[bis(1H-indol-3-yl)methyl]benzamide

C48H42N4O3S — CID 158412428

IUPACN-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-[bis(1H-indol-3-yl)methyl]benzamide
SMILESO=C(NCc1ccc(CN(CCSc2ccccc2)Cc2ccc3c(c2)OCO3)cc1)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C48H42N4O3S/c53-48(37-21-19-36(20-22-37)47(41-28-49-43-12-6-4-10-39(41)43)42-29-50-44-13-7-5-11-40(42)44)51-27-33-14-16-34(17-15-33)30-52(24-25-56-38-8-2-1-3-9-38)31-35-18-23-45-46(26-35)55-32-54-45/h1-23,26,28-29,47,49-50H,24-25,27,30-32H2,(H,51,53)
InChIKeySLACJAOFEXLWDP-UHFFFAOYSA-N
MW754.96 g/mol
LogP10.28
Rot. Bonds14

About N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-[bis(1H-indol-3-yl)methyl]benzamide

N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-[bis(1H-indol-3-yl)methyl]benzamide (PubChem CID 158412428) has the molecular formula C48H42N4O3S and a molecular weight of 754.96 g/mol. Its IUPAC name is N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-[bis(1H-indol-3-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-[bis(1H-indol-3-yl)methyl]benzamide
PubChem CID158412428
Molecular FormulaC48H42N4O3S
Molecular Weight754.96 g/mol
Exact Mass754.30
IUPAC NameN-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-[bis(1H-indol-3-yl)methyl]benzamide
SMILESO=C(NCc1ccc(CN(CCSc2ccccc2)Cc2ccc3c(c2)OCO3)cc1)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C48H42N4O3S/c53-48(37-21-19-36(20-22-37)47(41-28-49-43-12-6-4-10-39(41)43)42-29-50-44-13-7-5-11-40(42)44)51-27-33-14-16-34(17-15-33)30-52(24-25-56-38-8-2-1-3-9-38)31-35-18-23-45-46(26-35)55-32-54-45/h1-23,26,28-29,47,49-50H,24-25,27,30-32H2,(H,51,53)
InChIKeySLACJAOFEXLWDP-UHFFFAOYSA-N
XLogP10.28
TPSA82.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.96
LogP ≤ 510.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-[bis(1H-indol-3-yl)methyl]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

N-[2-(1H-indol-3-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide
CID 9406470
N-(2-{3-[({[2-(3,4-Dimethoxyphenyl)ethyl]carbamoyl}methyl)sulfanyl]-1H-indol-1-YL}ethyl)-4-methoxybenzamide
CID 4615215
1-(1,3-benzodioxol-5-yl)-N-[2-(1H-indol-3-yl)ethyl]-9H-beta-carboline-3-carboxamide
CID 5582561
Piperonylamide, N-(1-(2-indol-3-ylethyl)-4-piperidyl)-
CID 213632
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[oxo(thiophen-2-yl)methyl]-1-indolyl]acetamide
CID 1088996
N-[2-(1H-indol-3-ylsulfanyl)ethyl]-3,4-dimethoxybenzamide
CID 2156392
N-[2-(1H-indol-3-ylthio)ethyl]-1,3-benzodioxole-5-carboxamide
CID 2156394
Thiophene-2-carboxylic acid benzo[1,3]dioxol-5-ylmethyl-(cyclohexylcarbamoyl-quinolin-6-yl-methyl)-amide
CID 3219099
3,4-dimethoxy-N-(2-{3-[(1-phenylethyl)sulfanyl]-1H-indol-1-yl}ethyl)benzamide
CID 3420909
N-(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-ylsulfanyl)acetamide
CID 4322776
N-(2-{3-[({[2-(3,4-Dimethoxyphenyl)ethyl]carbamoyl}methyl)sulfanyl]-1H-indol-1-YL}ethyl)-3,4-dimethoxybenzamide
CID 4643986
N-[2-[3-(2-anilino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide
CID 3460395

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-[bis(1H-indol-3-yl)methyl]benzamide?
The IUPAC name of N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-[bis(1H-indol-3-yl)methyl]benzamide (CID 158412428) is N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-[bis(1H-indol-3-yl)methyl]benzamide.
What is the SMILES notation for N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-[bis(1H-indol-3-yl)methyl]benzamide?
The canonical SMILES for N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-[bis(1H-indol-3-yl)methyl]benzamide is O=C(NCc1ccc(CN(CCSc2ccccc2)Cc2ccc3c(c2)OCO3)cc1)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-[bis(1H-indol-3-yl)methyl]benzamide?
The InChIKey is SLACJAOFEXLWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42N4O3S/c53-48(37-21-19-36(20-22-37)47(41-28-49-43-12-6-4-10-39(41)43)42-29-50-44-13-7-5-11-40(42)44)51-27-33-14-16-34(17-15-33)30-52(24-25-56-38-8-2-1-3-9-38)31-35-18-23-45-46(26-35)55-32-54-45/h1-23,26,28-29,47,49-50H,24-25,27,30-32H2,(H,51,53).
What are the key properties of N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-[bis(1H-indol-3-yl)methyl]benzamide?
N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-[bis(1H-indol-3-yl)methyl]benzamide has a molecular weight of 754.96 g/mol, XLogP of 10.28, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-[bis(1H-indol-3-yl)methyl]benzamide is sourced from PubChem (CID 158412428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).