[2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate

C33H33N3O5S — CID 2347471

IUPAC[2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
SMILESCC(C)N(c1ccccc1)c1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@H]3C)c2)cc1
InChIInChI=1S/C33H33N3O5S/c1-23(2)35(28-12-5-4-6-13-28)29-18-16-27(17-19-29)34-32(37)22-41-33(38)26-11-9-14-30(21-26)42(39,40)36-24(3)20-25-10-7-8-15-31(25)36/h4-19,21,23-24H,20,22H2,1-3H3,(H,34,37)/t24-/m1/s1
InChIKeyVBWJXIDKXZYFCQ-XMMPIXPASA-N
MW583.71 g/mol
LogP6.17
Rot. Bonds9

About [2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate

[2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate (PubChem CID 2347471) has the molecular formula C33H33N3O5S and a molecular weight of 583.71 g/mol. Its IUPAC name is [2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
PubChem CID2347471
Molecular FormulaC33H33N3O5S
Molecular Weight583.71 g/mol
Exact Mass583.21
IUPAC Name[2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
SMILESCC(C)N(c1ccccc1)c1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@H]3C)c2)cc1
InChIInChI=1S/C33H33N3O5S/c1-23(2)35(28-12-5-4-6-13-28)29-18-16-27(17-19-29)34-32(37)22-41-33(38)26-11-9-14-30(21-26)42(39,40)36-24(3)20-25-10-7-8-15-31(25)36/h4-19,21,23-24H,20,22H2,1-3H3,(H,34,37)/t24-/m1/s1
InChIKeyVBWJXIDKXZYFCQ-XMMPIXPASA-N
XLogP6.17
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.71
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-carbamoylanilino)-2-oxoethyl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2092411
[2-(4-iodoanilino)-2-oxoethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2350003
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 42965395
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2551038
[2-(methylcarbamoylamino)-2-oxoethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2551147
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 5227782
[2-(cyclooctylamino)-2-oxoethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2551237
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2551060
[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 23792165
[2-(diethylamino)-2-oxoethyl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2539387
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 46626026
[2-(3,4-difluorophenyl)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 42963889

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate?
The IUPAC name of [2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate (CID 2347471) is [2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate.
What is the SMILES notation for [2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate?
The canonical SMILES for [2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate is CC(C)N(c1ccccc1)c1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@H]3C)c2)cc1.
What is the InChIKey of [2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate?
The InChIKey is VBWJXIDKXZYFCQ-XMMPIXPASA-N. The full InChI is InChI=1S/C33H33N3O5S/c1-23(2)35(28-12-5-4-6-13-28)29-18-16-27(17-19-29)34-32(37)22-41-33(38)26-11-9-14-30(21-26)42(39,40)36-24(3)20-25-10-7-8-15-31(25)36/h4-19,21,23-24H,20,22H2,1-3H3,(H,34,37)/t24-/m1/s1.
What are the key properties of [2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate?
[2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate has a molecular weight of 583.71 g/mol, XLogP of 6.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate is sourced from PubChem (CID 2347471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).