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

C27H24ClN3O5 — CID 118612026

IUPAC2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide
SMILESCOc1ccc2c(c1)c(CC(=O)NCCc1ccc([N+](=O)[O-])cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H24ClN3O5/c1-17-23(16-26(32)29-14-13-18-3-9-21(10-4-18)31(34)35)24-15-22(36-2)11-12-25(24)30(17)27(33)19-5-7-20(28)8-6-19/h3-12,15H,13-14,16H2,1-2H3,(H,29,32)
InChIKeyHPXWMKDXXRMSHY-UHFFFAOYSA-N
MW505.96 g/mol
LogP5.11
Rot. Bonds8

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

2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide (PubChem CID 118612026) has the molecular formula C27H24ClN3O5 and a molecular weight of 505.96 g/mol. Its IUPAC name is 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide
PubChem CID118612026
Molecular FormulaC27H24ClN3O5
Molecular Weight505.96 g/mol
Exact Mass505.14
IUPAC Name2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide
SMILESCOc1ccc2c(c1)c(CC(=O)NCCc1ccc([N+](=O)[O-])cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H24ClN3O5/c1-17-23(16-26(32)29-14-13-18-3-9-21(10-4-18)31(34)35)24-15-22(36-2)11-12-25(24)30(17)27(33)19-5-7-20(28)8-6-19/h3-12,15H,13-14,16H2,1-2H3,(H,29,32)
InChIKeyHPXWMKDXXRMSHY-UHFFFAOYSA-N
XLogP5.11
TPSA103.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.96
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(4-nitrophenyl)ethyl]acetamide?
The IUPAC name of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide (CID 118612026) is 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide?
The canonical SMILES for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide is COc1ccc2c(c1)c(CC(=O)NCCc1ccc([N+](=O)[O-])cc1)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide?
The InChIKey is HPXWMKDXXRMSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O5/c1-17-23(16-26(32)29-14-13-18-3-9-21(10-4-18)31(34)35)24-15-22(36-2)11-12-25(24)30(17)27(33)19-5-7-20(28)8-6-19/h3-12,15H,13-14,16H2,1-2H3,(H,29,32).
What are the key properties of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide?
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide has a molecular weight of 505.96 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide is sourced from PubChem (CID 118612026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).