acetylene;ethyl 5-chloro-3-[(3-chlorophenyl)-ethoxyphosphanyl]-1-prop-2-enylsulfonylindole-2-carboxylate;prop-1-ene

C27H30Cl2NO5PS — CID 143230677

IUPACacetylene;ethyl 5-chloro-3-[(3-chlorophenyl)-ethoxyphosphanyl]-1-prop-2-enylsulfonylindole-2-carboxylate;prop-1-ene
SMILESC#C.C=CC.C=CCS(=O)(=O)n1c(C(=O)OCC)c(P(OCC)c2cccc(Cl)c2)c2cc(Cl)ccc21
InChIInChI=1S/C22H22Cl2NO5PS.C3H6.C2H2/c1-4-12-32(27,28)25-19-11-10-16(24)14-18(19)21(20(25)22(26)29-5-2)31(30-6-3)17-9-7-8-15(23)13-17;1-3-2;1-2/h4,7-11,13-14H,1,5-6,12H2,2-3H3;3H,1H2,2H3;1-2H
InChIKeyDZTZFWIOGIYYSY-UHFFFAOYSA-N
MW582.49 g/mol
LogP6.31
Rot. Bonds9

About acetylene;ethyl 5-chloro-3-[(3-chlorophenyl)-ethoxyphosphanyl]-1-prop-2-enylsulfonylindole-2-carboxylate;prop-1-ene

acetylene;ethyl 5-chloro-3-[(3-chlorophenyl)-ethoxyphosphanyl]-1-prop-2-enylsulfonylindole-2-carboxylate;prop-1-ene (PubChem CID 143230677) has the molecular formula C27H30Cl2NO5PS and a molecular weight of 582.49 g/mol. Its IUPAC name is acetylene;ethyl 5-chloro-3-[(3-chlorophenyl)-ethoxyphosphanyl]-1-prop-2-enylsulfonylindole-2-carboxylate;prop-1-ene.

Molecular Properties

Compound Nameacetylene;ethyl 5-chloro-3-[(3-chlorophenyl)-ethoxyphosphanyl]-1-prop-2-enylsulfonylindole-2-carboxylate;prop-1-ene
PubChem CID143230677
Molecular FormulaC27H30Cl2NO5PS
Molecular Weight582.49 g/mol
Exact Mass581.10
IUPAC Nameacetylene;ethyl 5-chloro-3-[(3-chlorophenyl)-ethoxyphosphanyl]-1-prop-2-enylsulfonylindole-2-carboxylate;prop-1-ene
SMILESC#C.C=CC.C=CCS(=O)(=O)n1c(C(=O)OCC)c(P(OCC)c2cccc(Cl)c2)c2cc(Cl)ccc21
InChIInChI=1S/C22H22Cl2NO5PS.C3H6.C2H2/c1-4-12-32(27,28)25-19-11-10-16(24)14-18(19)21(20(25)22(26)29-5-2)31(30-6-3)17-9-7-8-15(23)13-17;1-3-2;1-2/h4,7-11,13-14H,1,5-6,12H2,2-3H3;3H,1H2,2H3;1-2H
InChIKeyDZTZFWIOGIYYSY-UHFFFAOYSA-N
XLogP6.31
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.49
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(benzenesulfonyl)-5-chloro-3-[ethoxy-(4-methylphenyl)phosphanyl]indole-2-carboxylate
CID 143230555
1-(benzenesulfonyl)-5-chloro-3-[ethoxy-(4-methylphenyl)phosphanyl]indole-2-carbaldehyde
CID 143275051
ethyl 6-chloro-4-oxo-1-prop-2-enylquinoline-3-carboxylate
CID 166001599
ethyl 1-acetyl-3-amino-6-chloroindole-2-carboxylate
CID 69007483
5-chloro-3-[(3-ethylphenyl)-methoxyphosphanyl]-1H-indole-2-carboxamide
CID 143230568
ethyl 5-chloro-1-(3-methylbenzoyl)indazole-3-carboxylate
CID 71819249
ethyl 5-chloro-1-(cyclopropylmethyl)-3-phenylindole-2-carboxylate
CID 154106631
ethyl 6-(3-chlorophenyl)-5-hydroxy-2-methyl-1-prop-2-enylindole-3-carboxylate
CID 7232146
ethyl 3-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)benzoate
CID 59654994
ethyl 1-(2,4-dichlorophenyl)-4-methyl-3-phenylpyrazole-5-carboxylate
CID 139231790
ethyl 2-[(3-chlorophenyl)sulfonyl-prop-2-enylamino]acetate
CID 78977818
ethyl 2-but-3-enyl-5-chloro-1H-indole-3-carboxylate
CID 23726084

Frequently Asked Questions

What is the IUPAC name of acetylene;ethyl 5-chloro-3-[(3-chlorophenyl)-ethoxyphosphanyl]-1-prop-2-enylsulfonylindole-2-carboxylate;prop-1-ene?
The IUPAC name of acetylene;ethyl 5-chloro-3-[(3-chlorophenyl)-ethoxyphosphanyl]-1-prop-2-enylsulfonylindole-2-carboxylate;prop-1-ene (CID 143230677) is acetylene;ethyl 5-chloro-3-[(3-chlorophenyl)-ethoxyphosphanyl]-1-prop-2-enylsulfonylindole-2-carboxylate;prop-1-ene.
What is the SMILES notation for acetylene;ethyl 5-chloro-3-[(3-chlorophenyl)-ethoxyphosphanyl]-1-prop-2-enylsulfonylindole-2-carboxylate;prop-1-ene?
The canonical SMILES for acetylene;ethyl 5-chloro-3-[(3-chlorophenyl)-ethoxyphosphanyl]-1-prop-2-enylsulfonylindole-2-carboxylate;prop-1-ene is C#C.C=CC.C=CCS(=O)(=O)n1c(C(=O)OCC)c(P(OCC)c2cccc(Cl)c2)c2cc(Cl)ccc21.
What is the InChIKey of acetylene;ethyl 5-chloro-3-[(3-chlorophenyl)-ethoxyphosphanyl]-1-prop-2-enylsulfonylindole-2-carboxylate;prop-1-ene?
The InChIKey is DZTZFWIOGIYYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2NO5PS.C3H6.C2H2/c1-4-12-32(27,28)25-19-11-10-16(24)14-18(19)21(20(25)22(26)29-5-2)31(30-6-3)17-9-7-8-15(23)13-17;1-3-2;1-2/h4,7-11,13-14H,1,5-6,12H2,2-3H3;3H,1H2,2H3;1-2H.
What are the key properties of acetylene;ethyl 5-chloro-3-[(3-chlorophenyl)-ethoxyphosphanyl]-1-prop-2-enylsulfonylindole-2-carboxylate;prop-1-ene?
acetylene;ethyl 5-chloro-3-[(3-chlorophenyl)-ethoxyphosphanyl]-1-prop-2-enylsulfonylindole-2-carboxylate;prop-1-ene has a molecular weight of 582.49 g/mol, XLogP of 6.31, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethyl 5-chloro-3-[(3-chlorophenyl)-ethoxyphosphanyl]-1-prop-2-enylsulfonylindole-2-carboxylate;prop-1-ene is sourced from PubChem (CID 143230677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).