2-[2-[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]phenyl]propyl]-5-cyanobenzoic acid

C25H21ClN2O4S — CID 142866003

IUPAC2-[2-[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]phenyl]propyl]-5-cyanobenzoic acid
SMILESCC(Cc1ccc(C#N)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3cc(Cl)ccc32)c1
InChIInChI=1S/C25H21ClN2O4S/c1-16(11-19-6-5-17(15-27)12-23(19)25(29)30)18-3-2-4-22(14-18)33(31,32)28-10-9-20-13-21(26)7-8-24(20)28/h2-8,12-14,16H,9-11H2,1H3,(H,29,30)
InChIKeyHIELMIOTOOBBQB-UHFFFAOYSA-N
MW480.97 g/mol
LogP5.01
Rot. Bonds6

About 2-[2-[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]phenyl]propyl]-5-cyanobenzoic acid

2-[2-[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]phenyl]propyl]-5-cyanobenzoic acid (PubChem CID 142866003) has the molecular formula C25H21ClN2O4S and a molecular weight of 480.97 g/mol. Its IUPAC name is 2-[2-[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]phenyl]propyl]-5-cyanobenzoic acid.

Molecular Properties

Compound Name2-[2-[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]phenyl]propyl]-5-cyanobenzoic acid
PubChem CID142866003
Molecular FormulaC25H21ClN2O4S
Molecular Weight480.97 g/mol
Exact Mass480.09
IUPAC Name2-[2-[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]phenyl]propyl]-5-cyanobenzoic acid
SMILESCC(Cc1ccc(C#N)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3cc(Cl)ccc32)c1
InChIInChI=1S/C25H21ClN2O4S/c1-16(11-19-6-5-17(15-27)12-23(19)25(29)30)18-3-2-4-22(14-18)33(31,32)28-10-9-20-13-21(26)7-8-24(20)28/h2-8,12-14,16H,9-11H2,1H3,(H,29,30)
InChIKeyHIELMIOTOOBBQB-UHFFFAOYSA-N
XLogP5.01
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.97
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]phenyl]propyl]-5-cyanobenzoic acid with MolForge

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Related Compounds

1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile
CID 71134780
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2-[[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]-5-formylbenzoic acid
CID 87979138
2-[[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]-5-[(Z)-hydroxyiminomethyl]benzoic acid
CID 131738048
2-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]propanal
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CID 56646494
methyl 2-(4-chlorophenyl)-2-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]acetate
CID 42958835
2-[4-[(6-chloro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenoxy]acetic acid
CID 39832528
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1-(benzenesulfonyl)-5-methyl-2,3-dihydroindole
CID 110713907
1-(3-chloro-4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylic acid
CID 78873415
5-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]-1,3-dihydrobenzimidazol-2-one
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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]phenyl]propyl]-5-cyanobenzoic acid?
The IUPAC name of 2-[2-[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]phenyl]propyl]-5-cyanobenzoic acid (CID 142866003) is 2-[2-[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]phenyl]propyl]-5-cyanobenzoic acid.
What is the SMILES notation for 2-[2-[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]phenyl]propyl]-5-cyanobenzoic acid?
The canonical SMILES for 2-[2-[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]phenyl]propyl]-5-cyanobenzoic acid is CC(Cc1ccc(C#N)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3cc(Cl)ccc32)c1.
What is the InChIKey of 2-[2-[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]phenyl]propyl]-5-cyanobenzoic acid?
The InChIKey is HIELMIOTOOBBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O4S/c1-16(11-19-6-5-17(15-27)12-23(19)25(29)30)18-3-2-4-22(14-18)33(31,32)28-10-9-20-13-21(26)7-8-24(20)28/h2-8,12-14,16H,9-11H2,1H3,(H,29,30).
What are the key properties of 2-[2-[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]phenyl]propyl]-5-cyanobenzoic acid?
2-[2-[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]phenyl]propyl]-5-cyanobenzoic acid has a molecular weight of 480.97 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]phenyl]propyl]-5-cyanobenzoic acid is sourced from PubChem (CID 142866003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).