ethyl 3-[1-[acetyl(benzyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate

C29H28ClN3O4 — CID 56942694

IUPACethyl 3-[1-[acetyl(benzyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NCc1ccccc1)N(Cc1ccccc1)C(C)=O
InChIInChI=1S/C29H28ClN3O4/c1-3-37-29(36)26-25(23-15-14-22(30)16-24(23)32-26)27(28(35)31-17-20-10-6-4-7-11-20)33(19(2)34)18-21-12-8-5-9-13-21/h4-16,27,32H,3,17-18H2,1-2H3,(H,31,35)
InChIKeyNLVIZLGASWNCTQ-UHFFFAOYSA-N
MW518.01 g/mol
LogP5.40
Rot. Bonds9

About ethyl 3-[1-[acetyl(benzyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate

ethyl 3-[1-[acetyl(benzyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate (PubChem CID 56942694) has the molecular formula C29H28ClN3O4 and a molecular weight of 518.01 g/mol. Its IUPAC name is ethyl 3-[1-[acetyl(benzyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[1-[acetyl(benzyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate
PubChem CID56942694
Molecular FormulaC29H28ClN3O4
Molecular Weight518.01 g/mol
Exact Mass517.18
IUPAC Nameethyl 3-[1-[acetyl(benzyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NCc1ccccc1)N(Cc1ccccc1)C(C)=O
InChIInChI=1S/C29H28ClN3O4/c1-3-37-29(36)26-25(23-15-14-22(30)16-24(23)32-26)27(28(35)31-17-20-10-6-4-7-11-20)33(19(2)34)18-21-12-8-5-9-13-21/h4-16,27,32H,3,17-18H2,1-2H3,(H,31,35)
InChIKeyNLVIZLGASWNCTQ-UHFFFAOYSA-N
XLogP5.40
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.01
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-[1-[acetyl(2-methylpropyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloro-2-ethoxycarbonylindole-1-carboxylic acid
CID 56942384
ethyl 3-[2-(tert-butylamino)-1-[formyl-[[4-[(3-methoxyphenyl)methoxy]phenyl]methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate
CID 155560734
2-[acetyl-[(4-chlorophenyl)methyl]amino]-2-phenyl-N-(pyridin-4-ylmethyl)acetamide
CID 133237321
ethyl 5-chloro-3-[methylsulfanyl(phenyl)methyl]-1H-indole-2-carboxylate
CID 127032041
ethyl 3-[(benzylamino)methyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 10926924
2-[acetyl(benzyl)amino]-N-benzyl-2-(2-bromophenyl)acetamide
CID 71722765
ethyl 6-chloro-3-propanoyl-1H-indole-2-carboxylate
CID 122192007
N-[(4-chlorophenyl)methyl]-2-[ethyl(methyl)amino]-2-phenylacetamide
CID 71933759
3-[1-(benzylamino)-3-(cyclohexylamino)-3-hydroxy-1-oxopropan-2-yl]-6-chloro-1H-indole-2-carboxylic acid
CID 141328617
ethyl 6-chloro-3-[2-(4-chlorophenyl)acetyl]-1H-indole-2-carboxylate
CID 122192016
3-[2-(benzylamino)-1-[(4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
CID 66693277
diethyl 2-[6-chloro-2-(2-chlorobenzoyl)-1H-indol-3-yl]propanedioate
CID 23003454

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[acetyl(benzyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[1-[acetyl(benzyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate (CID 56942694) is ethyl 3-[1-[acetyl(benzyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[1-[acetyl(benzyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[1-[acetyl(benzyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NCc1ccccc1)N(Cc1ccccc1)C(C)=O.
What is the InChIKey of ethyl 3-[1-[acetyl(benzyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate?
The InChIKey is NLVIZLGASWNCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O4/c1-3-37-29(36)26-25(23-15-14-22(30)16-24(23)32-26)27(28(35)31-17-20-10-6-4-7-11-20)33(19(2)34)18-21-12-8-5-9-13-21/h4-16,27,32H,3,17-18H2,1-2H3,(H,31,35).
What are the key properties of ethyl 3-[1-[acetyl(benzyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate?
ethyl 3-[1-[acetyl(benzyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate has a molecular weight of 518.01 g/mol, XLogP of 5.40, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-[acetyl(benzyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate is sourced from PubChem (CID 56942694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).