2-[(4-acetamidophenyl)sulfonyl-propan-2-ylamino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide

C32H38N4O6S — CID 4177608

IUPAC2-[(4-acetamidophenyl)sulfonyl-propan-2-ylamino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
SMILESCOc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(C(C)C)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1OC
InChIInChI=1S/C32H38N4O6S/c1-22(2)36(43(39,40)27-13-11-26(12-14-27)34-23(3)37)21-32(38)35(20-24-10-15-30(41-4)31(18-24)42-5)17-16-25-19-33-29-9-7-6-8-28(25)29/h6-15,18-19,22,33H,16-17,20-21H2,1-5H3,(H,34,37)
InChIKeyMXMRLGGFWTWSHZ-UHFFFAOYSA-N
MW606.75 g/mol
LogP4.81
Rot. Bonds13

About 2-[(4-acetamidophenyl)sulfonyl-propan-2-ylamino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide

2-[(4-acetamidophenyl)sulfonyl-propan-2-ylamino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide (PubChem CID 4177608) has the molecular formula C32H38N4O6S and a molecular weight of 606.75 g/mol. Its IUPAC name is 2-[(4-acetamidophenyl)sulfonyl-propan-2-ylamino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(4-acetamidophenyl)sulfonyl-propan-2-ylamino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
PubChem CID4177608
Molecular FormulaC32H38N4O6S
Molecular Weight606.75 g/mol
Exact Mass606.25
IUPAC Name2-[(4-acetamidophenyl)sulfonyl-propan-2-ylamino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
SMILESCOc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(C(C)C)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1OC
InChIInChI=1S/C32H38N4O6S/c1-22(2)36(43(39,40)27-13-11-26(12-14-27)34-23(3)37)21-32(38)35(20-24-10-15-30(41-4)31(18-24)42-5)17-16-25-19-33-29-9-7-6-8-28(25)29/h6-15,18-19,22,33H,16-17,20-21H2,1-5H3,(H,34,37)
InChIKeyMXMRLGGFWTWSHZ-UHFFFAOYSA-N
XLogP4.81
TPSA121.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.75
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetamidophenyl)sulfonyl-propan-2-ylamino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The IUPAC name of 2-[(4-acetamidophenyl)sulfonyl-propan-2-ylamino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide (CID 4177608) is 2-[(4-acetamidophenyl)sulfonyl-propan-2-ylamino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-[(4-acetamidophenyl)sulfonyl-propan-2-ylamino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The canonical SMILES for 2-[(4-acetamidophenyl)sulfonyl-propan-2-ylamino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide is COc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(C(C)C)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1OC.
What is the InChIKey of 2-[(4-acetamidophenyl)sulfonyl-propan-2-ylamino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The InChIKey is MXMRLGGFWTWSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O6S/c1-22(2)36(43(39,40)27-13-11-26(12-14-27)34-23(3)37)21-32(38)35(20-24-10-15-30(41-4)31(18-24)42-5)17-16-25-19-33-29-9-7-6-8-28(25)29/h6-15,18-19,22,33H,16-17,20-21H2,1-5H3,(H,34,37).
What are the key properties of 2-[(4-acetamidophenyl)sulfonyl-propan-2-ylamino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
2-[(4-acetamidophenyl)sulfonyl-propan-2-ylamino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide has a molecular weight of 606.75 g/mol, XLogP of 4.81, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetamidophenyl)sulfonyl-propan-2-ylamino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 4177608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).