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

C33H37N3O5 — CID 122609699

IUPACN-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]anilino)-2-(2,3,4-trimethoxyphenyl)acetamide
SMILESCOc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2ccccc2)c(OC)c1OC
InChIInChI=1S/C33H37N3O5/c1-39-28-19-18-26(31(40-2)32(28)41-3)30(33(38)35-23-12-6-4-7-13-23)36(24-14-8-5-9-15-24)29(37)20-22-21-34-27-17-11-10-16-25(22)27/h5,8-11,14-19,21,23,30,34H,4,6-7,12-13,20H2,1-3H3,(H,35,38)
InChIKeyGRRRVKYCBSIYQY-UHFFFAOYSA-N
MW555.68 g/mol
LogP5.96
Rot. Bonds10

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

N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]anilino)-2-(2,3,4-trimethoxyphenyl)acetamide (PubChem CID 122609699) has the molecular formula C33H37N3O5 and a molecular weight of 555.68 g/mol. Its IUPAC name is N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]anilino)-2-(2,3,4-trimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]anilino)-2-(2,3,4-trimethoxyphenyl)acetamide
PubChem CID122609699
Molecular FormulaC33H37N3O5
Molecular Weight555.68 g/mol
Exact Mass555.27
IUPAC NameN-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]anilino)-2-(2,3,4-trimethoxyphenyl)acetamide
SMILESCOc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2ccccc2)c(OC)c1OC
InChIInChI=1S/C33H37N3O5/c1-39-28-19-18-26(31(40-2)32(28)41-3)30(33(38)35-23-12-6-4-7-13-23)36(24-14-8-5-9-15-24)29(37)20-22-21-34-27-17-11-10-16-25(22)27/h5,8-11,14-19,21,23,30,34H,4,6-7,12-13,20H2,1-3H3,(H,35,38)
InChIKeyGRRRVKYCBSIYQY-UHFFFAOYSA-N
XLogP5.96
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.68
LogP ≤ 55.96
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]anilino)-2-(2,3,4-trimethoxyphenyl)acetamide?
The IUPAC name of N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]anilino)-2-(2,3,4-trimethoxyphenyl)acetamide (CID 122609699) is N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]anilino)-2-(2,3,4-trimethoxyphenyl)acetamide.
What is the SMILES notation for N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]anilino)-2-(2,3,4-trimethoxyphenyl)acetamide?
The canonical SMILES for N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]anilino)-2-(2,3,4-trimethoxyphenyl)acetamide is COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2ccccc2)c(OC)c1OC.
What is the InChIKey of N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]anilino)-2-(2,3,4-trimethoxyphenyl)acetamide?
The InChIKey is GRRRVKYCBSIYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O5/c1-39-28-19-18-26(31(40-2)32(28)41-3)30(33(38)35-23-12-6-4-7-13-23)36(24-14-8-5-9-15-24)29(37)20-22-21-34-27-17-11-10-16-25(22)27/h5,8-11,14-19,21,23,30,34H,4,6-7,12-13,20H2,1-3H3,(H,35,38).
What are the key properties of N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]anilino)-2-(2,3,4-trimethoxyphenyl)acetamide?
N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]anilino)-2-(2,3,4-trimethoxyphenyl)acetamide has a molecular weight of 555.68 g/mol, XLogP of 5.96, 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]anilino)-2-(2,3,4-trimethoxyphenyl)acetamide is sourced from PubChem (CID 122609699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).