3-[3-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid

C22H20Cl2N2O5 — CID 69487305

IUPAC3-[3-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid
SMILESCc1c(CCC(=O)NCCC(=O)O)c2cc(O)ccc2n1C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H20Cl2N2O5/c1-12-15(4-7-20(28)25-9-8-21(29)30)16-11-14(27)3-6-19(16)26(12)22(31)13-2-5-17(23)18(24)10-13/h2-3,5-6,10-11,27H,4,7-9H2,1H3,(H,25,28)(H,29,30)
InChIKeyMANFRTCXFDHTRR-UHFFFAOYSA-N
MW463.32 g/mol
LogP4.17
Rot. Bonds7

About 3-[3-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid

3-[3-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid (PubChem CID 69487305) has the molecular formula C22H20Cl2N2O5 and a molecular weight of 463.32 g/mol. Its IUPAC name is 3-[3-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid
PubChem CID69487305
Molecular FormulaC22H20Cl2N2O5
Molecular Weight463.32 g/mol
Exact Mass462.07
IUPAC Name3-[3-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid
SMILESCc1c(CCC(=O)NCCC(=O)O)c2cc(O)ccc2n1C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H20Cl2N2O5/c1-12-15(4-7-20(28)25-9-8-21(29)30)16-11-14(27)3-6-19(16)26(12)22(31)13-2-5-17(23)18(24)10-13/h2-3,5-6,10-11,27H,4,7-9H2,1H3,(H,25,28)(H,29,30)
InChIKeyMANFRTCXFDHTRR-UHFFFAOYSA-N
XLogP4.17
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.32
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid?
The IUPAC name of 3-[3-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid (CID 69487305) is 3-[3-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid.
What is the SMILES notation for 3-[3-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid?
The canonical SMILES for 3-[3-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid is Cc1c(CCC(=O)NCCC(=O)O)c2cc(O)ccc2n1C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[3-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid?
The InChIKey is MANFRTCXFDHTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O5/c1-12-15(4-7-20(28)25-9-8-21(29)30)16-11-14(27)3-6-19(16)26(12)22(31)13-2-5-17(23)18(24)10-13/h2-3,5-6,10-11,27H,4,7-9H2,1H3,(H,25,28)(H,29,30).
What are the key properties of 3-[3-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid?
3-[3-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid has a molecular weight of 463.32 g/mol, XLogP of 4.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(3,4-dichlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]propanoylamino]propanoic acid is sourced from PubChem (CID 69487305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).