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

C32H37N5O6 — CID 4522961

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[2-methylpropyl-[(4-nitrophenyl)carbamoyl]amino]acetamide
SMILESCOc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(CC(C)C)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C32H37N5O6/c1-22(2)19-36(32(39)34-25-10-12-26(13-11-25)37(40)41)21-31(38)35(20-23-9-14-29(42-3)30(17-23)43-4)16-15-24-18-33-28-8-6-5-7-27(24)28/h5-14,17-18,22,33H,15-16,19-21H2,1-4H3,(H,34,39)
InChIKeyCZDQGUWPWJQFDV-UHFFFAOYSA-N
MW587.68 g/mol
LogP5.85
Rot. Bonds13

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

N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[2-methylpropyl-[(4-nitrophenyl)carbamoyl]amino]acetamide (PubChem CID 4522961) has the molecular formula C32H37N5O6 and a molecular weight of 587.68 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[2-methylpropyl-[(4-nitrophenyl)carbamoyl]amino]acetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[2-methylpropyl-[(4-nitrophenyl)carbamoyl]amino]acetamide
PubChem CID4522961
Molecular FormulaC32H37N5O6
Molecular Weight587.68 g/mol
Exact Mass587.27
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[2-methylpropyl-[(4-nitrophenyl)carbamoyl]amino]acetamide
SMILESCOc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(CC(C)C)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C32H37N5O6/c1-22(2)19-36(32(39)34-25-10-12-26(13-11-25)37(40)41)21-31(38)35(20-23-9-14-29(42-3)30(17-23)43-4)16-15-24-18-33-28-8-6-5-7-27(24)28/h5-14,17-18,22,33H,15-16,19-21H2,1-4H3,(H,34,39)
InChIKeyCZDQGUWPWJQFDV-UHFFFAOYSA-N
XLogP5.85
TPSA130.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.68
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-methoxyphenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 4208633
2-[(4-cyanophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 3288351
2-[(3,5-dimethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 3484550
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-cyclopropyl-N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-nitrobenzamide
CID 4597208
N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-nitrophenyl)carbamoyl-propylamino]acetamide
CID 3256886
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-cyclopropyl-N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 4655089

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[2-methylpropyl-[(4-nitrophenyl)carbamoyl]amino]acetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[2-methylpropyl-[(4-nitrophenyl)carbamoyl]amino]acetamide (CID 4522961) is N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[2-methylpropyl-[(4-nitrophenyl)carbamoyl]amino]acetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[2-methylpropyl-[(4-nitrophenyl)carbamoyl]amino]acetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[2-methylpropyl-[(4-nitrophenyl)carbamoyl]amino]acetamide is COc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(CC(C)C)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[2-methylpropyl-[(4-nitrophenyl)carbamoyl]amino]acetamide?
The InChIKey is CZDQGUWPWJQFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O6/c1-22(2)19-36(32(39)34-25-10-12-26(13-11-25)37(40)41)21-31(38)35(20-23-9-14-29(42-3)30(17-23)43-4)16-15-24-18-33-28-8-6-5-7-27(24)28/h5-14,17-18,22,33H,15-16,19-21H2,1-4H3,(H,34,39).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[2-methylpropyl-[(4-nitrophenyl)carbamoyl]amino]acetamide?
N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[2-methylpropyl-[(4-nitrophenyl)carbamoyl]amino]acetamide has a molecular weight of 587.68 g/mol, XLogP of 5.85, 13 rotatable bonds, 2 hydrogen bond donors, and 6 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-[2-methylpropyl-[(4-nitrophenyl)carbamoyl]amino]acetamide is sourced from PubChem (CID 4522961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).