3-amino-N-[2-(N-(2-chlorophenyl)anilino)-2-oxoethyl]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]propanamide

C28H29ClN4O3 — CID 67534661

IUPAC3-amino-N-[2-(N-(2-chlorophenyl)anilino)-2-oxoethyl]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]propanamide
SMILESCOc1ccc2c(CCN(CC(=O)N(c3ccccc3)c3ccccc3Cl)C(=O)CCN)c[nH]c2c1
InChIInChI=1S/C28H29ClN4O3/c1-36-22-11-12-23-20(18-31-25(23)17-22)14-16-32(27(34)13-15-30)19-28(35)33(21-7-3-2-4-8-21)26-10-6-5-9-24(26)29/h2-12,17-18,31H,13-16,19,30H2,1H3
InChIKeyRUGREWRYOJMHDK-UHFFFAOYSA-N
MW505.02 g/mol
LogP4.91
Rot. Bonds10

About 3-amino-N-[2-(N-(2-chlorophenyl)anilino)-2-oxoethyl]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]propanamide

3-amino-N-[2-(N-(2-chlorophenyl)anilino)-2-oxoethyl]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]propanamide (PubChem CID 67534661) has the molecular formula C28H29ClN4O3 and a molecular weight of 505.02 g/mol. Its IUPAC name is 3-amino-N-[2-(N-(2-chlorophenyl)anilino)-2-oxoethyl]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-amino-N-[2-(N-(2-chlorophenyl)anilino)-2-oxoethyl]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]propanamide
PubChem CID67534661
Molecular FormulaC28H29ClN4O3
Molecular Weight505.02 g/mol
Exact Mass504.19
IUPAC Name3-amino-N-[2-(N-(2-chlorophenyl)anilino)-2-oxoethyl]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]propanamide
SMILESCOc1ccc2c(CCN(CC(=O)N(c3ccccc3)c3ccccc3Cl)C(=O)CCN)c[nH]c2c1
InChIInChI=1S/C28H29ClN4O3/c1-36-22-11-12-23-20(18-31-25(23)17-22)14-16-32(27(34)13-15-30)19-28(35)33(21-7-3-2-4-8-21)26-10-6-5-9-24(26)29/h2-12,17-18,31H,13-16,19,30H2,1H3
InChIKeyRUGREWRYOJMHDK-UHFFFAOYSA-N
XLogP4.91
TPSA91.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.02
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(N-(2-chlorophenyl)anilino)-2-oxoethyl]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]propanamide?
The IUPAC name of 3-amino-N-[2-(N-(2-chlorophenyl)anilino)-2-oxoethyl]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]propanamide (CID 67534661) is 3-amino-N-[2-(N-(2-chlorophenyl)anilino)-2-oxoethyl]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]propanamide.
What is the SMILES notation for 3-amino-N-[2-(N-(2-chlorophenyl)anilino)-2-oxoethyl]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]propanamide?
The canonical SMILES for 3-amino-N-[2-(N-(2-chlorophenyl)anilino)-2-oxoethyl]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]propanamide is COc1ccc2c(CCN(CC(=O)N(c3ccccc3)c3ccccc3Cl)C(=O)CCN)c[nH]c2c1.
What is the InChIKey of 3-amino-N-[2-(N-(2-chlorophenyl)anilino)-2-oxoethyl]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]propanamide?
The InChIKey is RUGREWRYOJMHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O3/c1-36-22-11-12-23-20(18-31-25(23)17-22)14-16-32(27(34)13-15-30)19-28(35)33(21-7-3-2-4-8-21)26-10-6-5-9-24(26)29/h2-12,17-18,31H,13-16,19,30H2,1H3.
What are the key properties of 3-amino-N-[2-(N-(2-chlorophenyl)anilino)-2-oxoethyl]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]propanamide?
3-amino-N-[2-(N-(2-chlorophenyl)anilino)-2-oxoethyl]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]propanamide has a molecular weight of 505.02 g/mol, XLogP of 4.91, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(N-(2-chlorophenyl)anilino)-2-oxoethyl]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]propanamide is sourced from PubChem (CID 67534661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).