ethyl 5-acetyloxy-2-[(4-nitrophenyl)sulfanylmethyl]-1H-indole-3-carboxylate

C20H18N2O6S — CID 125117611

IUPACethyl 5-acetyloxy-2-[(4-nitrophenyl)sulfanylmethyl]-1H-indole-3-carboxylate
SMILESCCOC(=O)c1c(CSc2ccc([N+](=O)[O-])cc2)[nH]c2ccc(OC(C)=O)cc12
InChIInChI=1S/C20H18N2O6S/c1-3-27-20(24)19-16-10-14(28-12(2)23)6-9-17(16)21-18(19)11-29-15-7-4-13(5-8-15)22(25)26/h4-10,21H,3,11H2,1-2H3
InChIKeyJBQJERKFCKFKBK-UHFFFAOYSA-N
MW414.44 g/mol
LogP4.47
Rot. Bonds7

About ethyl 5-acetyloxy-2-[(4-nitrophenyl)sulfanylmethyl]-1H-indole-3-carboxylate

ethyl 5-acetyloxy-2-[(4-nitrophenyl)sulfanylmethyl]-1H-indole-3-carboxylate (PubChem CID 125117611) has the molecular formula C20H18N2O6S and a molecular weight of 414.44 g/mol. Its IUPAC name is ethyl 5-acetyloxy-2-[(4-nitrophenyl)sulfanylmethyl]-1H-indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyloxy-2-[(4-nitrophenyl)sulfanylmethyl]-1H-indole-3-carboxylate
PubChem CID125117611
Molecular FormulaC20H18N2O6S
Molecular Weight414.44 g/mol
Exact Mass414.09
IUPAC Nameethyl 5-acetyloxy-2-[(4-nitrophenyl)sulfanylmethyl]-1H-indole-3-carboxylate
SMILESCCOC(=O)c1c(CSc2ccc([N+](=O)[O-])cc2)[nH]c2ccc(OC(C)=O)cc12
InChIInChI=1S/C20H18N2O6S/c1-3-27-20(24)19-16-10-14(28-12(2)23)6-9-17(16)21-18(19)11-29-15-7-4-13(5-8-15)22(25)26/h4-10,21H,3,11H2,1-2H3
InChIKeyJBQJERKFCKFKBK-UHFFFAOYSA-N
XLogP4.47
TPSA111.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-nitro-4-oxo-2-(trifluoromethyl)-1H-quinoline-3-carboxylate
CID 11782464
ethyl 5-methoxy-3-nitro-1H-indole-2-carboxylate
CID 141442402
ethyl 6-nitro-2-oxo-4-phenyl-1H-quinoline-3-carboxylate
CID 766186
ethyl 3-methyl-5-(4-nitrophenyl)sulfanyl-1,2-oxazole-4-carboxylate
CID 134095645
ethyl 3-benzhydryl-5-nitro-1H-indole-2-carboxylate
CID 10501153
5-methyl-4-[(4-nitrophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 20990292
ethyl 4-(methoxymethyl)-6-[(4-nitrophenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13392802
acetyl chloride;ethyl 5-acetyloxy-3-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylate
CID 87803026
trisodium;(4-nitrophenyl) acetate;phosphate
CID 175833825
(5,8-dimethyl-6-nitro-9H-carbazol-3-yl) ethyl carbonate
CID 14662737
(Z)-3-(2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)prop-2-enoic acid
CID 98007479
ethyl 3-[(R)-(4-nitrophenyl)-(propan-2-ylamino)methyl]-1H-indole-2-carboxylate
CID 34177131

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyloxy-2-[(4-nitrophenyl)sulfanylmethyl]-1H-indole-3-carboxylate?
The IUPAC name of ethyl 5-acetyloxy-2-[(4-nitrophenyl)sulfanylmethyl]-1H-indole-3-carboxylate (CID 125117611) is ethyl 5-acetyloxy-2-[(4-nitrophenyl)sulfanylmethyl]-1H-indole-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyloxy-2-[(4-nitrophenyl)sulfanylmethyl]-1H-indole-3-carboxylate?
The canonical SMILES for ethyl 5-acetyloxy-2-[(4-nitrophenyl)sulfanylmethyl]-1H-indole-3-carboxylate is CCOC(=O)c1c(CSc2ccc([N+](=O)[O-])cc2)[nH]c2ccc(OC(C)=O)cc12.
What is the InChIKey of ethyl 5-acetyloxy-2-[(4-nitrophenyl)sulfanylmethyl]-1H-indole-3-carboxylate?
The InChIKey is JBQJERKFCKFKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6S/c1-3-27-20(24)19-16-10-14(28-12(2)23)6-9-17(16)21-18(19)11-29-15-7-4-13(5-8-15)22(25)26/h4-10,21H,3,11H2,1-2H3.
What are the key properties of ethyl 5-acetyloxy-2-[(4-nitrophenyl)sulfanylmethyl]-1H-indole-3-carboxylate?
ethyl 5-acetyloxy-2-[(4-nitrophenyl)sulfanylmethyl]-1H-indole-3-carboxylate has a molecular weight of 414.44 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyloxy-2-[(4-nitrophenyl)sulfanylmethyl]-1H-indole-3-carboxylate is sourced from PubChem (CID 125117611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).