3-[1-(3-amino-1-chloro-1-methyliminobut-2-en-2-yl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid

C18H22ClN3O5S — CID 173499053

IUPAC3-[1-(3-amino-1-chloro-1-methyliminobut-2-en-2-yl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid
SMILESCCOc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)C(=C(C)N)/C(Cl)=N/C
InChIInChI=1S/C18H22ClN3O5S/c1-4-27-13-6-7-15-14(9-13)12(5-8-16(23)24)10-22(15)28(25,26)17(11(2)20)18(19)21-3/h6-7,9-10H,4-5,8,20H2,1-3H3,(H,23,24)/b17-11?,21-18-
InChIKeyPRLTWUUPOHWUQO-NXJHOZBVSA-N
MW427.91 g/mol
LogP2.69
Rot. Bonds8

About 3-[1-(3-amino-1-chloro-1-methyliminobut-2-en-2-yl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid

3-[1-(3-amino-1-chloro-1-methyliminobut-2-en-2-yl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid (PubChem CID 173499053) has the molecular formula C18H22ClN3O5S and a molecular weight of 427.91 g/mol. Its IUPAC name is 3-[1-(3-amino-1-chloro-1-methyliminobut-2-en-2-yl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-amino-1-chloro-1-methyliminobut-2-en-2-yl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid
PubChem CID173499053
Molecular FormulaC18H22ClN3O5S
Molecular Weight427.91 g/mol
Exact Mass427.10
IUPAC Name3-[1-(3-amino-1-chloro-1-methyliminobut-2-en-2-yl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid
SMILESCCOc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)C(=C(C)N)/C(Cl)=N/C
InChIInChI=1S/C18H22ClN3O5S/c1-4-27-13-6-7-15-14(9-13)12(5-8-16(23)24)10-22(15)28(25,26)17(11(2)20)18(19)21-3/h6-7,9-10H,4-5,8,20H2,1-3H3,(H,23,24)/b17-11?,21-18-
InChIKeyPRLTWUUPOHWUQO-NXJHOZBVSA-N
XLogP2.69
TPSA123.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-amino-1-chloro-1-methyliminobut-2-en-2-yl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid?
The IUPAC name of 3-[1-(3-amino-1-chloro-1-methyliminobut-2-en-2-yl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid (CID 173499053) is 3-[1-(3-amino-1-chloro-1-methyliminobut-2-en-2-yl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3-amino-1-chloro-1-methyliminobut-2-en-2-yl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(3-amino-1-chloro-1-methyliminobut-2-en-2-yl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid is CCOc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)C(=C(C)N)/C(Cl)=N/C.
What is the InChIKey of 3-[1-(3-amino-1-chloro-1-methyliminobut-2-en-2-yl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid?
The InChIKey is PRLTWUUPOHWUQO-NXJHOZBVSA-N. The full InChI is InChI=1S/C18H22ClN3O5S/c1-4-27-13-6-7-15-14(9-13)12(5-8-16(23)24)10-22(15)28(25,26)17(11(2)20)18(19)21-3/h6-7,9-10H,4-5,8,20H2,1-3H3,(H,23,24)/b17-11?,21-18-.
What are the key properties of 3-[1-(3-amino-1-chloro-1-methyliminobut-2-en-2-yl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid?
3-[1-(3-amino-1-chloro-1-methyliminobut-2-en-2-yl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid has a molecular weight of 427.91 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-amino-1-chloro-1-methyliminobut-2-en-2-yl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid is sourced from PubChem (CID 173499053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).