(5-chloro-2-ethoxycarbonyl-1H-indol-3-yl)-[3-(2-cyanoethenyl)-2-ethyl-5-methylphenyl]-oxophosphanium

C23H21ClN2O3P+ — CID 67259672

IUPAC(5-chloro-2-ethoxycarbonyl-1H-indol-3-yl)-[3-(2-cyanoethenyl)-2-ethyl-5-methylphenyl]-oxophosphanium
SMILESCCOC(=O)c1[nH]c2ccc(Cl)cc2c1[P+](=O)c1cc(C)cc(C=CC#N)c1CC
InChIInChI=1S/C23H20ClN2O3P/c1-4-17-15(7-6-10-25)11-14(3)12-20(17)30(28)22-18-13-16(24)8-9-19(18)26-21(22)23(27)29-5-2/h6-9,11-13H,4-5H2,1-3H3/p+1
InChIKeyQXIBOAWCRCKDQX-UHFFFAOYSA-O
MW439.86 g/mol
LogP5.18
Rot. Bonds6

About (5-chloro-2-ethoxycarbonyl-1H-indol-3-yl)-[3-(2-cyanoethenyl)-2-ethyl-5-methylphenyl]-oxophosphanium

(5-chloro-2-ethoxycarbonyl-1H-indol-3-yl)-[3-(2-cyanoethenyl)-2-ethyl-5-methylphenyl]-oxophosphanium (PubChem CID 67259672) has the molecular formula C23H21ClN2O3P+ and a molecular weight of 439.86 g/mol. Its IUPAC name is (5-chloro-2-ethoxycarbonyl-1H-indol-3-yl)-[3-(2-cyanoethenyl)-2-ethyl-5-methylphenyl]-oxophosphanium.

Molecular Properties

Compound Name(5-chloro-2-ethoxycarbonyl-1H-indol-3-yl)-[3-(2-cyanoethenyl)-2-ethyl-5-methylphenyl]-oxophosphanium
PubChem CID67259672
Molecular FormulaC23H21ClN2O3P+
Molecular Weight439.86 g/mol
Exact Mass439.10
IUPAC Name(5-chloro-2-ethoxycarbonyl-1H-indol-3-yl)-[3-(2-cyanoethenyl)-2-ethyl-5-methylphenyl]-oxophosphanium
SMILESCCOC(=O)c1[nH]c2ccc(Cl)cc2c1[P+](=O)c1cc(C)cc(C=CC#N)c1CC
InChIInChI=1S/C23H20ClN2O3P/c1-4-17-15(7-6-10-25)11-14(3)12-20(17)30(28)22-18-13-16(24)8-9-19(18)26-21(22)23(27)29-5-2/h6-9,11-13H,4-5H2,1-3H3/p+1
InChIKeyQXIBOAWCRCKDQX-UHFFFAOYSA-O
XLogP5.18
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.86
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5-chloro-2-ethoxycarbonyl-1H-indol-3-yl)-[3-(2-cyanoethenyl)-2-ethyl-5-methylphenyl]-oxophosphanium with MolForge

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Related Compounds

5-chloro-3-[[3-[(E)-2-cyanoethenyl]-5-methylphenyl]-methylphosphoryl]-1H-indole-2-carboxamide
CID 58475166
5-chloro-3-[[3-[(E)-2-cyanoethenyl]-5-methylphenyl]-methoxyphosphoryl]-1H-indole-2-carboxylic acid
CID 58475139
ethyl 5-chloro-3-[2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole-2-carboxylate
CID 44597205
ethyl 3-ethyl-5-fluoro-1H-indole-2-carboxylate
CID 18986264
ethyl 5-chloro-3-[(4-methoxyphenyl)iminomethyl]-1H-indole-2-carboxylate
CID 135939797
ethyl 3-(4-chlorophenyl)sulfanyl-5-methyl-1H-indole-2-carboxylate
CID 71625158
ethyl 5-chloro-3-(4-methoxyphenyl)sulfanyl-1H-indole-2-carboxylate
CID 146173933
ethyl 6-chloro-3-propanoyl-1H-indole-2-carboxylate
CID 122192007
ethyl 5-chloro-3-[methylsulfanyl(phenyl)methyl]-1H-indole-2-carboxylate
CID 127032041
5-chloro-3-[[3-[(E)-2-cyanoethenyl]phenyl]-methoxyphosphanyl]-1H-indole-2-carboxamide
CID 143230453
ethyl 5-chloro-3-[(3-chlorophenyl)-methylsulfanylmethyl]-1H-indole-2-carboxylate
CID 127032350
ethyl 5-cyano-3-fluoro-1H-indole-2-carboxylate
CID 71235439

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-ethoxycarbonyl-1H-indol-3-yl)-[3-(2-cyanoethenyl)-2-ethyl-5-methylphenyl]-oxophosphanium?
The IUPAC name of (5-chloro-2-ethoxycarbonyl-1H-indol-3-yl)-[3-(2-cyanoethenyl)-2-ethyl-5-methylphenyl]-oxophosphanium (CID 67259672) is (5-chloro-2-ethoxycarbonyl-1H-indol-3-yl)-[3-(2-cyanoethenyl)-2-ethyl-5-methylphenyl]-oxophosphanium.
What is the SMILES notation for (5-chloro-2-ethoxycarbonyl-1H-indol-3-yl)-[3-(2-cyanoethenyl)-2-ethyl-5-methylphenyl]-oxophosphanium?
The canonical SMILES for (5-chloro-2-ethoxycarbonyl-1H-indol-3-yl)-[3-(2-cyanoethenyl)-2-ethyl-5-methylphenyl]-oxophosphanium is CCOC(=O)c1[nH]c2ccc(Cl)cc2c1[P+](=O)c1cc(C)cc(C=CC#N)c1CC.
What is the InChIKey of (5-chloro-2-ethoxycarbonyl-1H-indol-3-yl)-[3-(2-cyanoethenyl)-2-ethyl-5-methylphenyl]-oxophosphanium?
The InChIKey is QXIBOAWCRCKDQX-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20ClN2O3P/c1-4-17-15(7-6-10-25)11-14(3)12-20(17)30(28)22-18-13-16(24)8-9-19(18)26-21(22)23(27)29-5-2/h6-9,11-13H,4-5H2,1-3H3/p+1.
What are the key properties of (5-chloro-2-ethoxycarbonyl-1H-indol-3-yl)-[3-(2-cyanoethenyl)-2-ethyl-5-methylphenyl]-oxophosphanium?
(5-chloro-2-ethoxycarbonyl-1H-indol-3-yl)-[3-(2-cyanoethenyl)-2-ethyl-5-methylphenyl]-oxophosphanium has a molecular weight of 439.86 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-ethoxycarbonyl-1H-indol-3-yl)-[3-(2-cyanoethenyl)-2-ethyl-5-methylphenyl]-oxophosphanium is sourced from PubChem (CID 67259672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).