2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl 4-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]butanoate

C46H44N2O11 — CID 157456156

IUPAC2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl 4-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]butanoate
SMILESCCOC(=O)CCCC1(Cc2ccncc2)C(=O)N(c2ccccc2)c2ccccc21.Cc1ccc(C(=O)OC(C(=O)O)C(OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C26H26N2O3.C20H18O8/c1-2-31-24(29)13-8-16-26(19-20-14-17-27-18-15-20)22-11-6-7-12-23(22)28(25(26)30)21-9-4-3-5-10-21;1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14/h3-7,9-12,14-15,17-18H,2,8,13,16,19H2,1H3;3-10,15-16H,1-2H3,(H,21,22)(H,23,24)
InChIKeyBTJNUCFKNDXXBM-UHFFFAOYSA-N
MW800.86 g/mol
LogP7.20
Rot. Bonds15

About 2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl 4-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]butanoate

2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl 4-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]butanoate (PubChem CID 157456156) has the molecular formula C46H44N2O11 and a molecular weight of 800.86 g/mol. Its IUPAC name is 2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl 4-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]butanoate.

Molecular Properties

Compound Name2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl 4-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]butanoate
PubChem CID157456156
Molecular FormulaC46H44N2O11
Molecular Weight800.86 g/mol
Exact Mass800.29
IUPAC Name2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl 4-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]butanoate
SMILESCCOC(=O)CCCC1(Cc2ccncc2)C(=O)N(c2ccccc2)c2ccccc21.Cc1ccc(C(=O)OC(C(=O)O)C(OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C26H26N2O3.C20H18O8/c1-2-31-24(29)13-8-16-26(19-20-14-17-27-18-15-20)22-11-6-7-12-23(22)28(25(26)30)21-9-4-3-5-10-21;1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14/h3-7,9-12,14-15,17-18H,2,8,13,16,19H2,1H3;3-10,15-16H,1-2H3,(H,21,22)(H,23,24)
InChIKeyBTJNUCFKNDXXBM-UHFFFAOYSA-N
XLogP7.20
TPSA186.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.86
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]pentanoate;hydrochloride
CID 45264954
1-phenyl-3,3-bis(pyridin-4-ylmethyl)indol-2-one;chloride;hydrate
CID 45114239
3-[(2-methylphenyl)methyl]-1-phenyl-3-(pyridin-4-ylmethyl)indol-2-one;hydrochloride
CID 19438945
3-[(2-fluorophenyl)methyl]-1-phenyl-3-(pyridin-4-ylmethyl)indol-2-one
CID 19438958
1-(3-chlorophenyl)-3,3-bis(pyridin-4-ylmethyl)indol-2-one
CID 14209559
2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;3-methylpyridine
CID 69400823
(2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid
CID 41301905
ethyl 2-[(3R)-3-hydroxy-2-oxo-3-(2-oxo-2-pyridin-4-ylethyl)indol-1-yl]acetate
CID 1320412
2,3-bis[(4-methylbenzoyl)oxy]pentanoic acid
CID 169173858
(2R,3S)-4-(3-ethoxycarbonylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126382616
ethyl 3-[5,5-dibenzyl-3-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanoate
CID 121307903
ethyl 3-(5,5-dibenzyl-2,4,6-trioxo-1,3-diazinan-1-yl)propanoate
CID 121307585

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl 4-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]butanoate?
The IUPAC name of 2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl 4-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]butanoate (CID 157456156) is 2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl 4-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]butanoate.
What is the SMILES notation for 2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl 4-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]butanoate?
The canonical SMILES for 2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl 4-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]butanoate is CCOC(=O)CCCC1(Cc2ccncc2)C(=O)N(c2ccccc2)c2ccccc21.Cc1ccc(C(=O)OC(C(=O)O)C(OC(=O)c2ccc(C)cc2)C(=O)O)cc1.
What is the InChIKey of 2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl 4-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]butanoate?
The InChIKey is BTJNUCFKNDXXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3.C20H18O8/c1-2-31-24(29)13-8-16-26(19-20-14-17-27-18-15-20)22-11-6-7-12-23(22)28(25(26)30)21-9-4-3-5-10-21;1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14/h3-7,9-12,14-15,17-18H,2,8,13,16,19H2,1H3;3-10,15-16H,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl 4-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]butanoate?
2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl 4-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]butanoate has a molecular weight of 800.86 g/mol, XLogP of 7.20, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl 4-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]butanoate is sourced from PubChem (CID 157456156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).