N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-methoxyphenyl)carbamoyl-(2-methylpropyl)amino]acetamide

C33H40N4O5 — CID 4208633

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-methoxyphenyl)carbamoyl-(2-methylpropyl)amino]acetamide
SMILESCOc1ccc(NC(=O)N(CC(=O)N(CCc2c[nH]c3ccccc23)Cc2ccc(OC)c(OC)c2)CC(C)C)cc1
InChIInChI=1S/C33H40N4O5/c1-23(2)20-37(33(39)35-26-11-13-27(40-3)14-12-26)22-32(38)36(21-24-10-15-30(41-4)31(18-24)42-5)17-16-25-19-34-29-9-7-6-8-28(25)29/h6-15,18-19,23,34H,16-17,20-22H2,1-5H3,(H,35,39)
InChIKeyBPLWOGRELBVTKP-UHFFFAOYSA-N
MW572.71 g/mol
LogP5.96
Rot. Bonds13

About N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-methoxyphenyl)carbamoyl-(2-methylpropyl)amino]acetamide

N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-methoxyphenyl)carbamoyl-(2-methylpropyl)amino]acetamide (PubChem CID 4208633) has the molecular formula C33H40N4O5 and a molecular weight of 572.71 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-methoxyphenyl)carbamoyl-(2-methylpropyl)amino]acetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-methoxyphenyl)carbamoyl-(2-methylpropyl)amino]acetamide
PubChem CID4208633
Molecular FormulaC33H40N4O5
Molecular Weight572.71 g/mol
Exact Mass572.30
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-methoxyphenyl)carbamoyl-(2-methylpropyl)amino]acetamide
SMILESCOc1ccc(NC(=O)N(CC(=O)N(CCc2c[nH]c3ccccc23)Cc2ccc(OC)c(OC)c2)CC(C)C)cc1
InChIInChI=1S/C33H40N4O5/c1-23(2)20-37(33(39)35-26-11-13-27(40-3)14-12-26)22-32(38)36(21-24-10-15-30(41-4)31(18-24)42-5)17-16-25-19-34-29-9-7-6-8-28(25)29/h6-15,18-19,23,34H,16-17,20-22H2,1-5H3,(H,35,39)
InChIKeyBPLWOGRELBVTKP-UHFFFAOYSA-N
XLogP5.96
TPSA96.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.71
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,5-dimethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 3484550
2-[(4-cyanophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 3288351
N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[2-methylpropyl-[(4-nitrophenyl)carbamoyl]amino]acetamide
CID 4522961
2-[(2,3-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 4524619
2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 4524621
2-[cyclohexylcarbamoyl(2-methylpropyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 42772190
N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-methoxy-N-(2-methylpropyl)benzamide
CID 42772006
N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide
CID 4167691
N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-[(3-methylphenyl)carbamoyl]amino]acetamide
CID 42772399
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-3-methoxy-N-(2-methylpropyl)benzamide
CID 4196541
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)pentanamide
CID 42770529
1-[(3,4-dimethoxyphenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(4-methylphenyl)urea
CID 16645858

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-methoxyphenyl)carbamoyl-(2-methylpropyl)amino]acetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-methoxyphenyl)carbamoyl-(2-methylpropyl)amino]acetamide (CID 4208633) is N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-methoxyphenyl)carbamoyl-(2-methylpropyl)amino]acetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-methoxyphenyl)carbamoyl-(2-methylpropyl)amino]acetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-methoxyphenyl)carbamoyl-(2-methylpropyl)amino]acetamide is COc1ccc(NC(=O)N(CC(=O)N(CCc2c[nH]c3ccccc23)Cc2ccc(OC)c(OC)c2)CC(C)C)cc1.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-methoxyphenyl)carbamoyl-(2-methylpropyl)amino]acetamide?
The InChIKey is BPLWOGRELBVTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O5/c1-23(2)20-37(33(39)35-26-11-13-27(40-3)14-12-26)22-32(38)36(21-24-10-15-30(41-4)31(18-24)42-5)17-16-25-19-34-29-9-7-6-8-28(25)29/h6-15,18-19,23,34H,16-17,20-22H2,1-5H3,(H,35,39).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-methoxyphenyl)carbamoyl-(2-methylpropyl)amino]acetamide?
N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-methoxyphenyl)carbamoyl-(2-methylpropyl)amino]acetamide has a molecular weight of 572.71 g/mol, XLogP of 5.96, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-methoxyphenyl)carbamoyl-(2-methylpropyl)amino]acetamide is sourced from PubChem (CID 4208633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).