2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]acetamide

C31H33ClN2O4 — CID 3295801

IUPAC2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]acetamide
SMILESCOc1ccc2c(c1)c(CC(=O)NCCOc1cc(C)ccc1C(C)C)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H33ClN2O4/c1-19(2)25-12-6-20(3)16-29(25)38-15-14-33-30(35)18-26-21(4)34(28-13-11-24(37-5)17-27(26)28)31(36)22-7-9-23(32)10-8-22/h6-13,16-17,19H,14-15,18H2,1-5H3,(H,33,35)
InChIKeyDDLAOMAKZNZNGZ-UHFFFAOYSA-N
MW533.07 g/mol
LogP6.47
Rot. Bonds9

About 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]acetamide

2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]acetamide (PubChem CID 3295801) has the molecular formula C31H33ClN2O4 and a molecular weight of 533.07 g/mol. Its IUPAC name is 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]acetamide
PubChem CID3295801
Molecular FormulaC31H33ClN2O4
Molecular Weight533.07 g/mol
Exact Mass532.21
IUPAC Name2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]acetamide
SMILESCOc1ccc2c(c1)c(CC(=O)NCCOc1cc(C)ccc1C(C)C)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H33ClN2O4/c1-19(2)25-12-6-20(3)16-29(25)38-15-14-33-30(35)18-26-21(4)34(28-13-11-24(37-5)17-27(26)28)31(36)22-7-9-23(32)10-8-22/h6-13,16-17,19H,14-15,18H2,1-5H3,(H,33,35)
InChIKeyDDLAOMAKZNZNGZ-UHFFFAOYSA-N
XLogP6.47
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.07
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]acetamide?
The IUPAC name of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]acetamide (CID 3295801) is 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]acetamide.
What is the SMILES notation for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]acetamide?
The canonical SMILES for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]acetamide is COc1ccc2c(c1)c(CC(=O)NCCOc1cc(C)ccc1C(C)C)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]acetamide?
The InChIKey is DDLAOMAKZNZNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN2O4/c1-19(2)25-12-6-20(3)16-29(25)38-15-14-33-30(35)18-26-21(4)34(28-13-11-24(37-5)17-27(26)28)31(36)22-7-9-23(32)10-8-22/h6-13,16-17,19H,14-15,18H2,1-5H3,(H,33,35).
What are the key properties of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]acetamide?
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]acetamide has a molecular weight of 533.07 g/mol, XLogP of 6.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]acetamide is sourced from PubChem (CID 3295801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).