ethyl 1-cyclopropylsulfonyl-5-(oxan-4-yl)indole-2-carboxylate

C19H23NO5S — CID 178096391

IUPACethyl 1-cyclopropylsulfonyl-5-(oxan-4-yl)indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(C3CCOCC3)ccc2n1S(=O)(=O)C1CC1
InChIInChI=1S/C19H23NO5S/c1-2-25-19(21)18-12-15-11-14(13-7-9-24-10-8-13)3-6-17(15)20(18)26(22,23)16-4-5-16/h3,6,11-13,16H,2,4-5,7-10H2,1H3
InChIKeyJYCLTDXRAYJZEY-UHFFFAOYSA-N
MW377.46 g/mol
LogP3.05
Rot. Bonds5

About ethyl 1-cyclopropylsulfonyl-5-(oxan-4-yl)indole-2-carboxylate

ethyl 1-cyclopropylsulfonyl-5-(oxan-4-yl)indole-2-carboxylate (PubChem CID 178096391) has the molecular formula C19H23NO5S and a molecular weight of 377.46 g/mol. Its IUPAC name is ethyl 1-cyclopropylsulfonyl-5-(oxan-4-yl)indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclopropylsulfonyl-5-(oxan-4-yl)indole-2-carboxylate
PubChem CID178096391
Molecular FormulaC19H23NO5S
Molecular Weight377.46 g/mol
Exact Mass377.13
IUPAC Nameethyl 1-cyclopropylsulfonyl-5-(oxan-4-yl)indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(C3CCOCC3)ccc2n1S(=O)(=O)C1CC1
InChIInChI=1S/C19H23NO5S/c1-2-25-19(21)18-12-15-11-14(13-7-9-24-10-8-13)3-6-17(15)20(18)26(22,23)16-4-5-16/h3,6,11-13,16H,2,4-5,7-10H2,1H3
InChIKeyJYCLTDXRAYJZEY-UHFFFAOYSA-N
XLogP3.05
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(cyanomethyl)-5-(oxan-4-yl)indole-2-carboxylate
CID 156821165
ethyl 1-(1-cyanocyclobutyl)-5-(oxan-4-yl)indole-2-carboxylate
CID 162752472
ethyl 1-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutyl]-5-(oxan-4-yl)indole-2-carboxylate
CID 166986443
ethyl 1-(1-carbamoylcyclopropyl)-5-(2,2-dimethyloxan-4-yl)indole-2-carboxylate
CID 167358634
ethyl 1-(cyanomethyl)-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]indole-2-carboxylate
CID 177289077
ethyl 1-[(1S,2S)-1-carbamoyl-2-methylcyclopropyl]-5-(4-oxaspiro[2.5]octan-7-yl)indole-2-carboxylate
CID 177289005
ethyl 1-[(1R,2S)-1-(N'-hydroxycarbamimidoyl)-2-methylcyclopropyl]-5-[(7R)-4-oxaspiro[2.5]octan-7-yl]indole-2-carboxylate
CID 177288686
ethyl 1-(3-methylcyclohexa-1,5-dien-1-yl)sulfonylindole-2-carboxylate
CID 153082578
ethyl 2-hydroxy-2-[4-(oxan-4-yl)phenyl]acetate
CID 117415045
1-[5-(oxan-4-yl)-1-benzofuran-2-yl]ethanone
CID 71305004
ethyl 1-(benzenesulfonyl)indole-2-carboxylate
CID 506886
ethyl 1-[(1S,2S)-1-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)-2-methylcyclopropyl]-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]indole-2-carboxylate
CID 177358965

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropylsulfonyl-5-(oxan-4-yl)indole-2-carboxylate?
The IUPAC name of ethyl 1-cyclopropylsulfonyl-5-(oxan-4-yl)indole-2-carboxylate (CID 178096391) is ethyl 1-cyclopropylsulfonyl-5-(oxan-4-yl)indole-2-carboxylate.
What is the SMILES notation for ethyl 1-cyclopropylsulfonyl-5-(oxan-4-yl)indole-2-carboxylate?
The canonical SMILES for ethyl 1-cyclopropylsulfonyl-5-(oxan-4-yl)indole-2-carboxylate is CCOC(=O)c1cc2cc(C3CCOCC3)ccc2n1S(=O)(=O)C1CC1.
What is the InChIKey of ethyl 1-cyclopropylsulfonyl-5-(oxan-4-yl)indole-2-carboxylate?
The InChIKey is JYCLTDXRAYJZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5S/c1-2-25-19(21)18-12-15-11-14(13-7-9-24-10-8-13)3-6-17(15)20(18)26(22,23)16-4-5-16/h3,6,11-13,16H,2,4-5,7-10H2,1H3.
What are the key properties of ethyl 1-cyclopropylsulfonyl-5-(oxan-4-yl)indole-2-carboxylate?
ethyl 1-cyclopropylsulfonyl-5-(oxan-4-yl)indole-2-carboxylate has a molecular weight of 377.46 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclopropylsulfonyl-5-(oxan-4-yl)indole-2-carboxylate is sourced from PubChem (CID 178096391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).