3-[1-[acetyl(2-methylpropyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloro-2-ethoxycarbonylindole-1-carboxylic acid

C27H30ClN3O6 — CID 56942384

IUPAC3-[1-[acetyl(2-methylpropyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloro-2-ethoxycarbonylindole-1-carboxylic acid
SMILESCCOC(=O)c1c(C(C(=O)NCc2ccccc2)N(CC(C)C)C(C)=O)c2ccc(Cl)cc2n1C(=O)O
InChIInChI=1S/C27H30ClN3O6/c1-5-37-26(34)24-22(20-12-11-19(28)13-21(20)31(24)27(35)36)23(30(17(4)32)15-16(2)3)25(33)29-14-18-9-7-6-8-10-18/h6-13,16,23H,5,14-15H2,1-4H3,(H,29,33)(H,35,36)
InChIKeySAFOEJUWASXHEA-UHFFFAOYSA-N
MW528.01 g/mol
LogP4.86
Rot. Bonds9

About 3-[1-[acetyl(2-methylpropyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloro-2-ethoxycarbonylindole-1-carboxylic acid

3-[1-[acetyl(2-methylpropyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloro-2-ethoxycarbonylindole-1-carboxylic acid (PubChem CID 56942384) has the molecular formula C27H30ClN3O6 and a molecular weight of 528.01 g/mol. Its IUPAC name is 3-[1-[acetyl(2-methylpropyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloro-2-ethoxycarbonylindole-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-[acetyl(2-methylpropyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloro-2-ethoxycarbonylindole-1-carboxylic acid
PubChem CID56942384
Molecular FormulaC27H30ClN3O6
Molecular Weight528.01 g/mol
Exact Mass527.18
IUPAC Name3-[1-[acetyl(2-methylpropyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloro-2-ethoxycarbonylindole-1-carboxylic acid
SMILESCCOC(=O)c1c(C(C(=O)NCc2ccccc2)N(CC(C)C)C(C)=O)c2ccc(Cl)cc2n1C(=O)O
InChIInChI=1S/C27H30ClN3O6/c1-5-37-26(34)24-22(20-12-11-19(28)13-21(20)31(24)27(35)36)23(30(17(4)32)15-16(2)3)25(33)29-14-18-9-7-6-8-10-18/h6-13,16,23H,5,14-15H2,1-4H3,(H,29,33)(H,35,36)
InChIKeySAFOEJUWASXHEA-UHFFFAOYSA-N
XLogP4.86
TPSA117.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.01
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[1-[acetyl(benzyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate
CID 56942694
ethyl 1-acetyl-3-amino-6-chloroindole-2-carboxylate
CID 69007483
N-[(4-chlorophenyl)methyl]-2-[ethyl(methyl)amino]-2-phenylacetamide
CID 71933759
2-[acetyl(butan-2-yl)amino]-N-benzylacetamide
CID 113159031
ethyl 3-benzyl-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
CID 59846219
2-[acetyl(propan-2-yl)amino]-N-benzylacetamide
CID 113158122
ethyl 1,3-dichloroindole-2-carboxylate
CID 67415286
ethyl 2-(2-aminoethyl)-5-chloro-3-phenylisoindole-1-carboxylate;hydrobromide
CID 70621110
ethyl 1-benzyl-4-[(4-chlorophenyl)methylcarbamoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 43954507
2-[acetyl(methyl)amino]-N-benzylpropanamide
CID 10037012
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(dimethylamino)-2-phenylacetamide
CID 110625358
tert-butyl N-[2-[[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
CID 18020024

Frequently Asked Questions

What is the IUPAC name of 3-[1-[acetyl(2-methylpropyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloro-2-ethoxycarbonylindole-1-carboxylic acid?
The IUPAC name of 3-[1-[acetyl(2-methylpropyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloro-2-ethoxycarbonylindole-1-carboxylic acid (CID 56942384) is 3-[1-[acetyl(2-methylpropyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloro-2-ethoxycarbonylindole-1-carboxylic acid.
What is the SMILES notation for 3-[1-[acetyl(2-methylpropyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloro-2-ethoxycarbonylindole-1-carboxylic acid?
The canonical SMILES for 3-[1-[acetyl(2-methylpropyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloro-2-ethoxycarbonylindole-1-carboxylic acid is CCOC(=O)c1c(C(C(=O)NCc2ccccc2)N(CC(C)C)C(C)=O)c2ccc(Cl)cc2n1C(=O)O.
What is the InChIKey of 3-[1-[acetyl(2-methylpropyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloro-2-ethoxycarbonylindole-1-carboxylic acid?
The InChIKey is SAFOEJUWASXHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O6/c1-5-37-26(34)24-22(20-12-11-19(28)13-21(20)31(24)27(35)36)23(30(17(4)32)15-16(2)3)25(33)29-14-18-9-7-6-8-10-18/h6-13,16,23H,5,14-15H2,1-4H3,(H,29,33)(H,35,36).
What are the key properties of 3-[1-[acetyl(2-methylpropyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloro-2-ethoxycarbonylindole-1-carboxylic acid?
3-[1-[acetyl(2-methylpropyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloro-2-ethoxycarbonylindole-1-carboxylic acid has a molecular weight of 528.01 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[acetyl(2-methylpropyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloro-2-ethoxycarbonylindole-1-carboxylic acid is sourced from PubChem (CID 56942384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).