N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-2-methylanilino)-2-(3,4,5-trimethoxyphenyl)acetamide

C34H39N3O5 — CID 3190812

IUPACN-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-2-methylanilino)-2-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(C(C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2ccccc2C)cc(OC)c1OC
InChIInChI=1S/C34H39N3O5/c1-22-12-8-11-17-28(22)37(31(38)20-24-21-35-27-16-10-9-15-26(24)27)32(34(39)36-25-13-6-5-7-14-25)23-18-29(40-2)33(42-4)30(19-23)41-3/h8-12,15-19,21,25,32,35H,5-7,13-14,20H2,1-4H3,(H,36,39)
InChIKeyXJSKQKNNMKIRKY-UHFFFAOYSA-N
MW569.70 g/mol
LogP6.27
Rot. Bonds10

About N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-2-methylanilino)-2-(3,4,5-trimethoxyphenyl)acetamide

N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-2-methylanilino)-2-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 3190812) has the molecular formula C34H39N3O5 and a molecular weight of 569.70 g/mol. Its IUPAC name is N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-2-methylanilino)-2-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-2-methylanilino)-2-(3,4,5-trimethoxyphenyl)acetamide
PubChem CID3190812
Molecular FormulaC34H39N3O5
Molecular Weight569.70 g/mol
Exact Mass569.29
IUPAC NameN-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-2-methylanilino)-2-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(C(C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2ccccc2C)cc(OC)c1OC
InChIInChI=1S/C34H39N3O5/c1-22-12-8-11-17-28(22)37(31(38)20-24-21-35-27-16-10-9-15-26(24)27)32(34(39)36-25-13-6-5-7-14-25)23-18-29(40-2)33(42-4)30(19-23)41-3/h8-12,15-19,21,25,32,35H,5-7,13-14,20H2,1-4H3,(H,36,39)
InChIKeyXJSKQKNNMKIRKY-UHFFFAOYSA-N
XLogP6.27
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.70
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-2-methylanilino)-2-(3,4,5-trimethoxyphenyl)acetamide?
The IUPAC name of N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-2-methylanilino)-2-(3,4,5-trimethoxyphenyl)acetamide (CID 3190812) is N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-2-methylanilino)-2-(3,4,5-trimethoxyphenyl)acetamide.
What is the SMILES notation for N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-2-methylanilino)-2-(3,4,5-trimethoxyphenyl)acetamide?
The canonical SMILES for N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-2-methylanilino)-2-(3,4,5-trimethoxyphenyl)acetamide is COc1cc(C(C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2ccccc2C)cc(OC)c1OC.
What is the InChIKey of N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-2-methylanilino)-2-(3,4,5-trimethoxyphenyl)acetamide?
The InChIKey is XJSKQKNNMKIRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O5/c1-22-12-8-11-17-28(22)37(31(38)20-24-21-35-27-16-10-9-15-26(24)27)32(34(39)36-25-13-6-5-7-14-25)23-18-29(40-2)33(42-4)30(19-23)41-3/h8-12,15-19,21,25,32,35H,5-7,13-14,20H2,1-4H3,(H,36,39).
What are the key properties of N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-2-methylanilino)-2-(3,4,5-trimethoxyphenyl)acetamide?
N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-2-methylanilino)-2-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 569.70 g/mol, XLogP of 6.27, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-2-methylanilino)-2-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 3190812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).