ethyl 1-(benzenesulfonyl)-5-chloro-3-[ethoxy-(4-methylphenyl)phosphanyl]indole-2-carboxylate

C26H25ClNO5PS — CID 143230555

IUPACethyl 1-(benzenesulfonyl)-5-chloro-3-[ethoxy-(4-methylphenyl)phosphanyl]indole-2-carboxylate
SMILESCCOC(=O)c1c(P(OCC)c2ccc(C)cc2)c2cc(Cl)ccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H25ClNO5PS/c1-4-32-26(29)24-25(34(33-5-2)20-14-11-18(3)12-15-20)22-17-19(27)13-16-23(22)28(24)35(30,31)21-9-7-6-8-10-21/h6-17H,4-5H2,1-3H3
InChIKeyYPRXPCYSXSHSTJ-UHFFFAOYSA-N
MW529.98 g/mol
LogP5.40
Rot. Bonds8

About ethyl 1-(benzenesulfonyl)-5-chloro-3-[ethoxy-(4-methylphenyl)phosphanyl]indole-2-carboxylate

ethyl 1-(benzenesulfonyl)-5-chloro-3-[ethoxy-(4-methylphenyl)phosphanyl]indole-2-carboxylate (PubChem CID 143230555) has the molecular formula C26H25ClNO5PS and a molecular weight of 529.98 g/mol. Its IUPAC name is ethyl 1-(benzenesulfonyl)-5-chloro-3-[ethoxy-(4-methylphenyl)phosphanyl]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(benzenesulfonyl)-5-chloro-3-[ethoxy-(4-methylphenyl)phosphanyl]indole-2-carboxylate
PubChem CID143230555
Molecular FormulaC26H25ClNO5PS
Molecular Weight529.98 g/mol
Exact Mass529.09
IUPAC Nameethyl 1-(benzenesulfonyl)-5-chloro-3-[ethoxy-(4-methylphenyl)phosphanyl]indole-2-carboxylate
SMILESCCOC(=O)c1c(P(OCC)c2ccc(C)cc2)c2cc(Cl)ccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H25ClNO5PS/c1-4-32-26(29)24-25(34(33-5-2)20-14-11-18(3)12-15-20)22-17-19(27)13-16-23(22)28(24)35(30,31)21-9-7-6-8-10-21/h6-17H,4-5H2,1-3H3
InChIKeyYPRXPCYSXSHSTJ-UHFFFAOYSA-N
XLogP5.40
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.98
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(benzenesulfonyl)-5-chloro-3-[ethoxy-(4-methylphenyl)phosphanyl]indole-2-carbaldehyde
CID 143275051
acetylene;ethyl 5-chloro-3-[(3-chlorophenyl)-ethoxyphosphanyl]-1-prop-2-enylsulfonylindole-2-carboxylate;prop-1-ene
CID 143230677
ethane;ethyl 1-(benzenesulfonyl)-3-[(3-bromo-5-methylphenyl)-methoxyphosphoryl]-5-methylindole-2-carboxylate
CID 143230631
ethyl 3-amino-4-[[1-(benzenesulfonyl)-5-chloroindole-2-carbonyl]amino]benzoate
CID 139995122
(E)-3-[4,6-dichloro-2-ethoxycarbonyl-1-(4-methylphenyl)sulfonylindol-3-yl]-2-naphthalen-1-ylprop-2-enoic acid
CID 11330941
ethyl 9-(benzenesulfonyl)-2-methylcarbazole-3-carboxylate
CID 102400135
ethyl 1-(benzenesulfonyl)-4,6-dichloro-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-2-carboxylate
CID 54083886
ethyl 1-(benzenesulfonyl)-5-methoxy-2-methylindole-3-carboxylate
CID 10937613
3-acetyl-5-chloro-N,N-dimethyl-1-(4-methylphenyl)sulfonylindole-2-carboxamide
CID 11553523
1-(benzenesulfonyl)-5-chloro-3-methylindole-2-sulfonyl chloride
CID 88924885
ethyl 1-(benzenesulfonyl)-5-butoxy-3-(2-formylphenyl)indole-2-carboxylate
CID 88560291
[1-(benzenesulfonyl)-6-chloroindol-2-yl]-(4-methylphenyl)methanone
CID 23003432

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(benzenesulfonyl)-5-chloro-3-[ethoxy-(4-methylphenyl)phosphanyl]indole-2-carboxylate?
The IUPAC name of ethyl 1-(benzenesulfonyl)-5-chloro-3-[ethoxy-(4-methylphenyl)phosphanyl]indole-2-carboxylate (CID 143230555) is ethyl 1-(benzenesulfonyl)-5-chloro-3-[ethoxy-(4-methylphenyl)phosphanyl]indole-2-carboxylate.
What is the SMILES notation for ethyl 1-(benzenesulfonyl)-5-chloro-3-[ethoxy-(4-methylphenyl)phosphanyl]indole-2-carboxylate?
The canonical SMILES for ethyl 1-(benzenesulfonyl)-5-chloro-3-[ethoxy-(4-methylphenyl)phosphanyl]indole-2-carboxylate is CCOC(=O)c1c(P(OCC)c2ccc(C)cc2)c2cc(Cl)ccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 1-(benzenesulfonyl)-5-chloro-3-[ethoxy-(4-methylphenyl)phosphanyl]indole-2-carboxylate?
The InChIKey is YPRXPCYSXSHSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClNO5PS/c1-4-32-26(29)24-25(34(33-5-2)20-14-11-18(3)12-15-20)22-17-19(27)13-16-23(22)28(24)35(30,31)21-9-7-6-8-10-21/h6-17H,4-5H2,1-3H3.
What are the key properties of ethyl 1-(benzenesulfonyl)-5-chloro-3-[ethoxy-(4-methylphenyl)phosphanyl]indole-2-carboxylate?
ethyl 1-(benzenesulfonyl)-5-chloro-3-[ethoxy-(4-methylphenyl)phosphanyl]indole-2-carboxylate has a molecular weight of 529.98 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(benzenesulfonyl)-5-chloro-3-[ethoxy-(4-methylphenyl)phosphanyl]indole-2-carboxylate is sourced from PubChem (CID 143230555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).