ethane;ethyl 1-(benzenesulfonyl)-3-[(3-bromo-5-methylphenyl)-methoxyphosphoryl]-5-methylindole-2-carboxylate

C28H31BrNO6PS — CID 143230631

IUPACethane;ethyl 1-(benzenesulfonyl)-3-[(3-bromo-5-methylphenyl)-methoxyphosphoryl]-5-methylindole-2-carboxylate
SMILESCC.CCOC(=O)c1c(P(=O)(OC)c2cc(C)cc(Br)c2)c2cc(C)ccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H25BrNO6PS.C2H6/c1-5-34-26(29)24-25(35(30,33-4)20-14-18(3)13-19(27)16-20)22-15-17(2)11-12-23(22)28(24)36(31,32)21-9-7-6-8-10-21;1-2/h6-16H,5H2,1-4H3;1-2H3
InChIKeyHXNPUTCMLMZKPI-UHFFFAOYSA-N
MW620.50 g/mol
LogP6.34
Rot. Bonds7

About ethane;ethyl 1-(benzenesulfonyl)-3-[(3-bromo-5-methylphenyl)-methoxyphosphoryl]-5-methylindole-2-carboxylate

ethane;ethyl 1-(benzenesulfonyl)-3-[(3-bromo-5-methylphenyl)-methoxyphosphoryl]-5-methylindole-2-carboxylate (PubChem CID 143230631) has the molecular formula C28H31BrNO6PS and a molecular weight of 620.50 g/mol. Its IUPAC name is ethane;ethyl 1-(benzenesulfonyl)-3-[(3-bromo-5-methylphenyl)-methoxyphosphoryl]-5-methylindole-2-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 1-(benzenesulfonyl)-3-[(3-bromo-5-methylphenyl)-methoxyphosphoryl]-5-methylindole-2-carboxylate
PubChem CID143230631
Molecular FormulaC28H31BrNO6PS
Molecular Weight620.50 g/mol
Exact Mass619.08
IUPAC Nameethane;ethyl 1-(benzenesulfonyl)-3-[(3-bromo-5-methylphenyl)-methoxyphosphoryl]-5-methylindole-2-carboxylate
SMILESCC.CCOC(=O)c1c(P(=O)(OC)c2cc(C)cc(Br)c2)c2cc(C)ccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H25BrNO6PS.C2H6/c1-5-34-26(29)24-25(35(30,33-4)20-14-18(3)13-19(27)16-20)22-15-17(2)11-12-23(22)28(24)36(31,32)21-9-7-6-8-10-21;1-2/h6-16H,5H2,1-4H3;1-2H3
InChIKeyHXNPUTCMLMZKPI-UHFFFAOYSA-N
XLogP6.34
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.50
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(benzenesulfonyl)-5-chloro-3-[[3-(2-cyanoethenyl)-5-methylphenyl]-ethoxyphosphoryl]-4-fluoroindole-2-carboxylate
CID 76797919
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CID 143230555
ethyl 1-(benzenesulfonyl)-5-bromopyrrole-3-carboxylate
CID 162420887
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CID 88560291
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CID 134907002
ethyl 1-(benzenesulfonyl)indole-2-carboxylate
CID 506886
ethyl (E)-3-[1-(benzenesulfonyl)-2-(bromomethyl)-5-methoxyindol-3-yl]prop-2-enoate
CID 10050742
ethyl 1-(benzenesulfonyl)-2-fluoro-5-phenylpyrrole-3-carboxylate
CID 66924523
ethyl 1-(benzenesulfonyl)-4,6-dichloro-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]indole-2-carboxylate
CID 54083886
(E)-3-[4,6-dichloro-2-ethoxycarbonyl-1-(4-methylphenyl)sulfonylindol-3-yl]-2-naphthalen-1-ylprop-2-enoic acid
CID 11330941

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 1-(benzenesulfonyl)-3-[(3-bromo-5-methylphenyl)-methoxyphosphoryl]-5-methylindole-2-carboxylate?
The IUPAC name of ethane;ethyl 1-(benzenesulfonyl)-3-[(3-bromo-5-methylphenyl)-methoxyphosphoryl]-5-methylindole-2-carboxylate (CID 143230631) is ethane;ethyl 1-(benzenesulfonyl)-3-[(3-bromo-5-methylphenyl)-methoxyphosphoryl]-5-methylindole-2-carboxylate.
What is the SMILES notation for ethane;ethyl 1-(benzenesulfonyl)-3-[(3-bromo-5-methylphenyl)-methoxyphosphoryl]-5-methylindole-2-carboxylate?
The canonical SMILES for ethane;ethyl 1-(benzenesulfonyl)-3-[(3-bromo-5-methylphenyl)-methoxyphosphoryl]-5-methylindole-2-carboxylate is CC.CCOC(=O)c1c(P(=O)(OC)c2cc(C)cc(Br)c2)c2cc(C)ccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of ethane;ethyl 1-(benzenesulfonyl)-3-[(3-bromo-5-methylphenyl)-methoxyphosphoryl]-5-methylindole-2-carboxylate?
The InChIKey is HXNPUTCMLMZKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrNO6PS.C2H6/c1-5-34-26(29)24-25(35(30,33-4)20-14-18(3)13-19(27)16-20)22-15-17(2)11-12-23(22)28(24)36(31,32)21-9-7-6-8-10-21;1-2/h6-16H,5H2,1-4H3;1-2H3.
What are the key properties of ethane;ethyl 1-(benzenesulfonyl)-3-[(3-bromo-5-methylphenyl)-methoxyphosphoryl]-5-methylindole-2-carboxylate?
ethane;ethyl 1-(benzenesulfonyl)-3-[(3-bromo-5-methylphenyl)-methoxyphosphoryl]-5-methylindole-2-carboxylate has a molecular weight of 620.50 g/mol, XLogP of 6.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 1-(benzenesulfonyl)-3-[(3-bromo-5-methylphenyl)-methoxyphosphoryl]-5-methylindole-2-carboxylate is sourced from PubChem (CID 143230631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).