(4-oxo-4-phenylbutyl) 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate

C26H25NO6S — CID 42965543

IUPAC(4-oxo-4-phenylbutyl) 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
SMILESCOc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)OCCCC(=O)c1ccccc1
InChIInChI=1S/C26H25NO6S/c1-32-25-14-13-21(34(30,31)27-16-15-19-8-5-6-11-23(19)27)18-22(25)26(29)33-17-7-12-24(28)20-9-3-2-4-10-20/h2-6,8-11,13-14,18H,7,12,15-17H2,1H3
InChIKeyIBSPGPXPCQQQFS-UHFFFAOYSA-N
MW479.55 g/mol
LogP4.27
Rot. Bonds9

About (4-oxo-4-phenylbutyl) 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate

(4-oxo-4-phenylbutyl) 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate (PubChem CID 42965543) has the molecular formula C26H25NO6S and a molecular weight of 479.55 g/mol. Its IUPAC name is (4-oxo-4-phenylbutyl) 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate.

Molecular Properties

Compound Name(4-oxo-4-phenylbutyl) 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
PubChem CID42965543
Molecular FormulaC26H25NO6S
Molecular Weight479.55 g/mol
Exact Mass479.14
IUPAC Name(4-oxo-4-phenylbutyl) 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
SMILESCOc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)OCCCC(=O)c1ccccc1
InChIInChI=1S/C26H25NO6S/c1-32-25-14-13-21(34(30,31)27-16-15-19-8-5-6-11-23(19)27)18-22(25)26(29)33-17-7-12-24(28)20-9-3-2-4-10-20/h2-6,8-11,13-14,18H,7,12,15-17H2,1H3
InChIKeyIBSPGPXPCQQQFS-UHFFFAOYSA-N
XLogP4.27
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoic acid
CID 832238
(4-acetylphenyl) 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
CID 2710037
(5-methyl-1,2-oxazol-3-yl)methyl 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
CID 28583082
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
CID 16535116
[2-(ethylcarbamoylamino)-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
CID 2632427
5-(2,3-dihydroindol-1-ylsulfonyl)-N,N-diethyl-2-methoxybenzamide
CID 33237289
N-(2-amino-2-oxoethyl)-5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzamide
CID 9295743
[2-(4-iodoanilino)-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
CID 5106302
[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
CID 55334797
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
CID 2638520
5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxy-N-(3-phenylmethoxypropyl)benzamide
CID 33041380
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
CID 2403689

Frequently Asked Questions

What is the IUPAC name of (4-oxo-4-phenylbutyl) 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate?
The IUPAC name of (4-oxo-4-phenylbutyl) 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate (CID 42965543) is (4-oxo-4-phenylbutyl) 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate.
What is the SMILES notation for (4-oxo-4-phenylbutyl) 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate?
The canonical SMILES for (4-oxo-4-phenylbutyl) 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate is COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)OCCCC(=O)c1ccccc1.
What is the InChIKey of (4-oxo-4-phenylbutyl) 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate?
The InChIKey is IBSPGPXPCQQQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO6S/c1-32-25-14-13-21(34(30,31)27-16-15-19-8-5-6-11-23(19)27)18-22(25)26(29)33-17-7-12-24(28)20-9-3-2-4-10-20/h2-6,8-11,13-14,18H,7,12,15-17H2,1H3.
What are the key properties of (4-oxo-4-phenylbutyl) 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate?
(4-oxo-4-phenylbutyl) 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate has a molecular weight of 479.55 g/mol, XLogP of 4.27, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-4-phenylbutyl) 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate is sourced from PubChem (CID 42965543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).