2-[5-chloro-2-(4-chlorophenoxy)-N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide

C30H32Cl2N4O3 — CID 118710211

IUPAC2-[5-chloro-2-(4-chlorophenoxy)-N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILESO=C(CN(CC(=O)N1Cc2ccccc2C1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)NCCN1CCCC1
InChIInChI=1S/C30H32Cl2N4O3/c31-24-7-10-26(11-8-24)39-28-12-9-25(32)17-27(28)35(20-29(37)33-13-16-34-14-3-4-15-34)21-30(38)36-18-22-5-1-2-6-23(22)19-36/h1-2,5-12,17H,3-4,13-16,18-21H2,(H,33,37)
InChIKeyMRUDJHOQXKZFPR-UHFFFAOYSA-N
MW567.52 g/mol
LogP5.35
Rot. Bonds10

About 2-[5-chloro-2-(4-chlorophenoxy)-N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide

2-[5-chloro-2-(4-chlorophenoxy)-N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide (PubChem CID 118710211) has the molecular formula C30H32Cl2N4O3 and a molecular weight of 567.52 g/mol. Its IUPAC name is 2-[5-chloro-2-(4-chlorophenoxy)-N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-[5-chloro-2-(4-chlorophenoxy)-N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide
PubChem CID118710211
Molecular FormulaC30H32Cl2N4O3
Molecular Weight567.52 g/mol
Exact Mass566.19
IUPAC Name2-[5-chloro-2-(4-chlorophenoxy)-N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILESO=C(CN(CC(=O)N1Cc2ccccc2C1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)NCCN1CCCC1
InChIInChI=1S/C30H32Cl2N4O3/c31-24-7-10-26(11-8-24)39-28-12-9-25(32)17-27(28)35(20-29(37)33-13-16-34-14-3-4-15-34)21-30(38)36-18-22-5-1-2-6-23(22)19-36/h1-2,5-12,17H,3-4,13-16,18-21H2,(H,33,37)
InChIKeyMRUDJHOQXKZFPR-UHFFFAOYSA-N
XLogP5.35
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.52
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-(4-chlorophenoxy)-N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The IUPAC name of 2-[5-chloro-2-(4-chlorophenoxy)-N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide (CID 118710211) is 2-[5-chloro-2-(4-chlorophenoxy)-N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide.
What is the SMILES notation for 2-[5-chloro-2-(4-chlorophenoxy)-N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The canonical SMILES for 2-[5-chloro-2-(4-chlorophenoxy)-N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide is O=C(CN(CC(=O)N1Cc2ccccc2C1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)NCCN1CCCC1.
What is the InChIKey of 2-[5-chloro-2-(4-chlorophenoxy)-N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The InChIKey is MRUDJHOQXKZFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2N4O3/c31-24-7-10-26(11-8-24)39-28-12-9-25(32)17-27(28)35(20-29(37)33-13-16-34-14-3-4-15-34)21-30(38)36-18-22-5-1-2-6-23(22)19-36/h1-2,5-12,17H,3-4,13-16,18-21H2,(H,33,37).
What are the key properties of 2-[5-chloro-2-(4-chlorophenoxy)-N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide?
2-[5-chloro-2-(4-chlorophenoxy)-N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide has a molecular weight of 567.52 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-(4-chlorophenoxy)-N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide is sourced from PubChem (CID 118710211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).