3-[5-chloro-1-(1H-indol-5-ylsulfonyl)indol-2-yl]propanoic acid

C19H15ClN2O4S — CID 68676043

IUPAC3-[5-chloro-1-(1H-indol-5-ylsulfonyl)indol-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2[nH]ccc2c1
InChIInChI=1S/C19H15ClN2O4S/c20-14-1-5-18-13(9-14)10-15(2-6-19(23)24)22(18)27(25,26)16-3-4-17-12(11-16)7-8-21-17/h1,3-5,7-11,21H,2,6H2,(H,23,24)
InChIKeyYWQVWNUKOAZJFR-UHFFFAOYSA-N
MW402.86 g/mol
LogP4.03
Rot. Bonds5

About 3-[5-chloro-1-(1H-indol-5-ylsulfonyl)indol-2-yl]propanoic acid

3-[5-chloro-1-(1H-indol-5-ylsulfonyl)indol-2-yl]propanoic acid (PubChem CID 68676043) has the molecular formula C19H15ClN2O4S and a molecular weight of 402.86 g/mol. Its IUPAC name is 3-[5-chloro-1-(1H-indol-5-ylsulfonyl)indol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-chloro-1-(1H-indol-5-ylsulfonyl)indol-2-yl]propanoic acid
PubChem CID68676043
Molecular FormulaC19H15ClN2O4S
Molecular Weight402.86 g/mol
Exact Mass402.04
IUPAC Name3-[5-chloro-1-(1H-indol-5-ylsulfonyl)indol-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2[nH]ccc2c1
InChIInChI=1S/C19H15ClN2O4S/c20-14-1-5-18-13(9-14)10-15(2-6-19(23)24)22(18)27(25,26)16-3-4-17-12(11-16)7-8-21-17/h1,3-5,7-11,21H,2,6H2,(H,23,24)
InChIKeyYWQVWNUKOAZJFR-UHFFFAOYSA-N
XLogP4.03
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-chloro-1-(3-methylphenyl)sulfonylindol-2-yl]propanoic acid
CID 68675467
methyl 3-[5-chloro-1-(4-fluorophenyl)sulfonylindol-2-yl]propanoate
CID 68675545
4-[5-chloro-1-(3-propan-2-ylphenyl)sulfonylindol-2-yl]butanoic acid
CID 44600159
3-[1-(benzenesulfonyl)-5-methylindol-2-yl]propanoic acid
CID 68677465
3-[5-chloro-1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]indol-2-yl]propanoic acid
CID 68677335
methyl 4-[1-(1-acetylindol-5-yl)sulfonyl-5-chloroindol-2-yl]butanoate
CID 68675957
3-[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]propanoic acid
CID 86098647
methyl 4-[5-chloro-1-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonyl)indol-2-yl]butanoate
CID 68677049
4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloroindol-2-yl]butanoyloxidanium
CID 163845945
3-[5-chloro-1-(2,3-dihydro-1H-indol-5-ylsulfonyl)pyrrolo[3,2-b]pyridin-2-yl]propanoic acid
CID 87538645
4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloroindol-2-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid
CID 146309115
3-[1-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]propanoic acid
CID 141164528

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-1-(1H-indol-5-ylsulfonyl)indol-2-yl]propanoic acid?
The IUPAC name of 3-[5-chloro-1-(1H-indol-5-ylsulfonyl)indol-2-yl]propanoic acid (CID 68676043) is 3-[5-chloro-1-(1H-indol-5-ylsulfonyl)indol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-chloro-1-(1H-indol-5-ylsulfonyl)indol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-chloro-1-(1H-indol-5-ylsulfonyl)indol-2-yl]propanoic acid is O=C(O)CCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2[nH]ccc2c1.
What is the InChIKey of 3-[5-chloro-1-(1H-indol-5-ylsulfonyl)indol-2-yl]propanoic acid?
The InChIKey is YWQVWNUKOAZJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O4S/c20-14-1-5-18-13(9-14)10-15(2-6-19(23)24)22(18)27(25,26)16-3-4-17-12(11-16)7-8-21-17/h1,3-5,7-11,21H,2,6H2,(H,23,24).
What are the key properties of 3-[5-chloro-1-(1H-indol-5-ylsulfonyl)indol-2-yl]propanoic acid?
3-[5-chloro-1-(1H-indol-5-ylsulfonyl)indol-2-yl]propanoic acid has a molecular weight of 402.86 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-1-(1H-indol-5-ylsulfonyl)indol-2-yl]propanoic acid is sourced from PubChem (CID 68676043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).