ethyl N-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetyl]-N-quinolin-6-ylcarbamate

C29H22ClN3O4 — CID 11455035

IUPACethyl N-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetyl]-N-quinolin-6-ylcarbamate
SMILESCCOC(=O)N(C(=O)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12)c1ccc2ncccc2c1
InChIInChI=1S/C29H22ClN3O4/c1-2-37-29(36)33(22-13-14-25-20(16-22)6-5-15-31-25)28(35)27(34)24-18-32(26-8-4-3-7-23(24)26)17-19-9-11-21(30)12-10-19/h3-16,18H,2,17H2,1H3
InChIKeyFPIPHMPAEQBYLF-UHFFFAOYSA-N
MW511.97 g/mol
LogP6.26
Rot. Bonds6

About ethyl N-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetyl]-N-quinolin-6-ylcarbamate

ethyl N-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetyl]-N-quinolin-6-ylcarbamate (PubChem CID 11455035) has the molecular formula C29H22ClN3O4 and a molecular weight of 511.97 g/mol. Its IUPAC name is ethyl N-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetyl]-N-quinolin-6-ylcarbamate.

Molecular Properties

Compound Nameethyl N-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetyl]-N-quinolin-6-ylcarbamate
PubChem CID11455035
Molecular FormulaC29H22ClN3O4
Molecular Weight511.97 g/mol
Exact Mass511.13
IUPAC Nameethyl N-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetyl]-N-quinolin-6-ylcarbamate
SMILESCCOC(=O)N(C(=O)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12)c1ccc2ncccc2c1
InChIInChI=1S/C29H22ClN3O4/c1-2-37-29(36)33(22-13-14-25-20(16-22)6-5-15-31-25)28(35)27(34)24-18-32(26-8-4-3-7-23(24)26)17-19-9-11-21(30)12-10-19/h3-16,18H,2,17H2,1H3
InChIKeyFPIPHMPAEQBYLF-UHFFFAOYSA-N
XLogP6.26
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.97
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetyl]-N-quinolin-6-ylcarbamate?
The IUPAC name of ethyl N-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetyl]-N-quinolin-6-ylcarbamate (CID 11455035) is ethyl N-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetyl]-N-quinolin-6-ylcarbamate.
What is the SMILES notation for ethyl N-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetyl]-N-quinolin-6-ylcarbamate?
The canonical SMILES for ethyl N-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetyl]-N-quinolin-6-ylcarbamate is CCOC(=O)N(C(=O)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12)c1ccc2ncccc2c1.
What is the InChIKey of ethyl N-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetyl]-N-quinolin-6-ylcarbamate?
The InChIKey is FPIPHMPAEQBYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClN3O4/c1-2-37-29(36)33(22-13-14-25-20(16-22)6-5-15-31-25)28(35)27(34)24-18-32(26-8-4-3-7-23(24)26)17-19-9-11-21(30)12-10-19/h3-16,18H,2,17H2,1H3.
What are the key properties of ethyl N-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetyl]-N-quinolin-6-ylcarbamate?
ethyl N-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetyl]-N-quinolin-6-ylcarbamate has a molecular weight of 511.97 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetyl]-N-quinolin-6-ylcarbamate is sourced from PubChem (CID 11455035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).