2-(4-acetamido-N-[2-(1H-indol-3-yl)acetyl]anilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide

C34H38N4O5 — CID 3190761

IUPAC2-(4-acetamido-N-[2-(1H-indol-3-yl)acetyl]anilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2ccc(NC(C)=O)cc2)cc1OC
InChIInChI=1S/C34H38N4O5/c1-22(39)36-26-14-16-27(17-15-26)38(32(40)20-24-21-35-29-12-8-7-11-28(24)29)33(34(41)37-25-9-5-4-6-10-25)23-13-18-30(42-2)31(19-23)43-3/h7-8,11-19,21,25,33,35H,4-6,9-10,20H2,1-3H3,(H,36,39)(H,37,41)
InChIKeyCLVMGLHYNADTTO-UHFFFAOYSA-N
MW582.70 g/mol
LogP5.91
Rot. Bonds10

About 2-(4-acetamido-N-[2-(1H-indol-3-yl)acetyl]anilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide

2-(4-acetamido-N-[2-(1H-indol-3-yl)acetyl]anilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 3190761) has the molecular formula C34H38N4O5 and a molecular weight of 582.70 g/mol. Its IUPAC name is 2-(4-acetamido-N-[2-(1H-indol-3-yl)acetyl]anilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(4-acetamido-N-[2-(1H-indol-3-yl)acetyl]anilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
PubChem CID3190761
Molecular FormulaC34H38N4O5
Molecular Weight582.70 g/mol
Exact Mass582.28
IUPAC Name2-(4-acetamido-N-[2-(1H-indol-3-yl)acetyl]anilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2ccc(NC(C)=O)cc2)cc1OC
InChIInChI=1S/C34H38N4O5/c1-22(39)36-26-14-16-27(17-15-26)38(32(40)20-24-21-35-29-12-8-7-11-28(24)29)33(34(41)37-25-9-5-4-6-10-25)23-13-18-30(42-2)31(19-23)43-3/h7-8,11-19,21,25,33,35H,4-6,9-10,20H2,1-3H3,(H,36,39)(H,37,41)
InChIKeyCLVMGLHYNADTTO-UHFFFAOYSA-N
XLogP5.91
TPSA112.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.70
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamido-N-[2-(1H-indol-3-yl)acetyl]anilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of 2-(4-acetamido-N-[2-(1H-indol-3-yl)acetyl]anilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide (CID 3190761) is 2-(4-acetamido-N-[2-(1H-indol-3-yl)acetyl]anilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-(4-acetamido-N-[2-(1H-indol-3-yl)acetyl]anilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-(4-acetamido-N-[2-(1H-indol-3-yl)acetyl]anilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2ccc(NC(C)=O)cc2)cc1OC.
What is the InChIKey of 2-(4-acetamido-N-[2-(1H-indol-3-yl)acetyl]anilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is CLVMGLHYNADTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O5/c1-22(39)36-26-14-16-27(17-15-26)38(32(40)20-24-21-35-29-12-8-7-11-28(24)29)33(34(41)37-25-9-5-4-6-10-25)23-13-18-30(42-2)31(19-23)43-3/h7-8,11-19,21,25,33,35H,4-6,9-10,20H2,1-3H3,(H,36,39)(H,37,41).
What are the key properties of 2-(4-acetamido-N-[2-(1H-indol-3-yl)acetyl]anilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide?
2-(4-acetamido-N-[2-(1H-indol-3-yl)acetyl]anilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 582.70 g/mol, XLogP of 5.91, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamido-N-[2-(1H-indol-3-yl)acetyl]anilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 3190761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).