ethyl 3-benzyl-1-(4-chloro-2-nitrophenyl)-5-methoxyindole-2-carboxylate

C25H21ClN2O5 — CID 10950694

IUPACethyl 3-benzyl-1-(4-chloro-2-nitrophenyl)-5-methoxyindole-2-carboxylate
SMILESCCOC(=O)c1c(Cc2ccccc2)c2cc(OC)ccc2n1-c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C25H21ClN2O5/c1-3-33-25(29)24-20(13-16-7-5-4-6-8-16)19-15-18(32-2)10-12-21(19)27(24)22-11-9-17(26)14-23(22)28(30)31/h4-12,14-15H,3,13H2,1-2H3
InChIKeyJHHWDKHJERKACJ-UHFFFAOYSA-N
MW464.91 g/mol
LogP5.97
Rot. Bonds7

About ethyl 3-benzyl-1-(4-chloro-2-nitrophenyl)-5-methoxyindole-2-carboxylate

ethyl 3-benzyl-1-(4-chloro-2-nitrophenyl)-5-methoxyindole-2-carboxylate (PubChem CID 10950694) has the molecular formula C25H21ClN2O5 and a molecular weight of 464.91 g/mol. Its IUPAC name is ethyl 3-benzyl-1-(4-chloro-2-nitrophenyl)-5-methoxyindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-1-(4-chloro-2-nitrophenyl)-5-methoxyindole-2-carboxylate
PubChem CID10950694
Molecular FormulaC25H21ClN2O5
Molecular Weight464.91 g/mol
Exact Mass464.11
IUPAC Nameethyl 3-benzyl-1-(4-chloro-2-nitrophenyl)-5-methoxyindole-2-carboxylate
SMILESCCOC(=O)c1c(Cc2ccccc2)c2cc(OC)ccc2n1-c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C25H21ClN2O5/c1-3-33-25(29)24-20(13-16-7-5-4-6-8-16)19-15-18(32-2)10-12-21(19)27(24)22-11-9-17(26)14-23(22)28(30)31/h4-12,14-15H,3,13H2,1-2H3
InChIKeyJHHWDKHJERKACJ-UHFFFAOYSA-N
XLogP5.97
TPSA83.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.91
LogP ≤ 55.97
H-Bond Donors ≤ 50
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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Related Compounds

ethyl 3-benzyl-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
CID 59846219
ethyl 1-(5-methoxy-2-nitrophenyl)-2-phenylpyrrole-3-carboxylate
CID 59324816
benzyl 1-(4-chlorobenzoyl)-5-methoxy-2-methylindole-3-carboxylate
CID 154136063
2-[5-methoxy-2-methyl-1-(4-nitrobenzoyl)indol-3-yl]acetic acid
CID 12845005
ethyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate
CID 13217476
(4-chlorophenyl)-(3-ethyl-5-methoxy-2-methylindol-1-yl)methanone
CID 15320026
2-[3-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]phenoxy]propanoic acid
CID 10184159
S-(2,5-dichlorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethanethioate
CID 22765709
ethyl 2-(2,4-dichlorophenyl)-1-nitroindolizine-3-carboxylate
CID 50901568
benzyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate
CID 13217475
2-[1-(7-chloroquinolin-4-yl)-5-methoxy-2-methylindol-3-yl]acetohydrazide
CID 21449397
benzyl 5-methoxy-2,3-dimethylindole-1-carboxylate
CID 102166837

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-1-(4-chloro-2-nitrophenyl)-5-methoxyindole-2-carboxylate?
The IUPAC name of ethyl 3-benzyl-1-(4-chloro-2-nitrophenyl)-5-methoxyindole-2-carboxylate (CID 10950694) is ethyl 3-benzyl-1-(4-chloro-2-nitrophenyl)-5-methoxyindole-2-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-1-(4-chloro-2-nitrophenyl)-5-methoxyindole-2-carboxylate?
The canonical SMILES for ethyl 3-benzyl-1-(4-chloro-2-nitrophenyl)-5-methoxyindole-2-carboxylate is CCOC(=O)c1c(Cc2ccccc2)c2cc(OC)ccc2n1-c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 3-benzyl-1-(4-chloro-2-nitrophenyl)-5-methoxyindole-2-carboxylate?
The InChIKey is JHHWDKHJERKACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O5/c1-3-33-25(29)24-20(13-16-7-5-4-6-8-16)19-15-18(32-2)10-12-21(19)27(24)22-11-9-17(26)14-23(22)28(30)31/h4-12,14-15H,3,13H2,1-2H3.
What are the key properties of ethyl 3-benzyl-1-(4-chloro-2-nitrophenyl)-5-methoxyindole-2-carboxylate?
ethyl 3-benzyl-1-(4-chloro-2-nitrophenyl)-5-methoxyindole-2-carboxylate has a molecular weight of 464.91 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-1-(4-chloro-2-nitrophenyl)-5-methoxyindole-2-carboxylate is sourced from PubChem (CID 10950694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).