3-[1-(3,5-dichloropyridine-4-carbonyl)-2,3-dihydroindol-5-yl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoic acid

C26H25Cl2N3O4 — CID 87596239

IUPAC3-[1-(3,5-dichloropyridine-4-carbonyl)-2,3-dihydroindol-5-yl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoic acid
SMILESO=C(O)C(Cc1ccc2c(c1)CCN2C(=O)c1c(Cl)cncc1Cl)NC1=CC(=O)C12CCCCC2
InChIInChI=1S/C26H25Cl2N3O4/c27-17-13-29-14-18(28)23(17)24(33)31-9-6-16-10-15(4-5-20(16)31)11-19(25(34)35)30-21-12-22(32)26(21)7-2-1-3-8-26/h4-5,10,12-14,19,30H,1-3,6-9,11H2,(H,34,35)
InChIKeyHHXTYZPAZAKHFT-UHFFFAOYSA-N
MW514.41 g/mol
LogP4.59
Rot. Bonds6

About 3-[1-(3,5-dichloropyridine-4-carbonyl)-2,3-dihydroindol-5-yl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoic acid

3-[1-(3,5-dichloropyridine-4-carbonyl)-2,3-dihydroindol-5-yl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoic acid (PubChem CID 87596239) has the molecular formula C26H25Cl2N3O4 and a molecular weight of 514.41 g/mol. Its IUPAC name is 3-[1-(3,5-dichloropyridine-4-carbonyl)-2,3-dihydroindol-5-yl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[1-(3,5-dichloropyridine-4-carbonyl)-2,3-dihydroindol-5-yl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoic acid
PubChem CID87596239
Molecular FormulaC26H25Cl2N3O4
Molecular Weight514.41 g/mol
Exact Mass513.12
IUPAC Name3-[1-(3,5-dichloropyridine-4-carbonyl)-2,3-dihydroindol-5-yl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoic acid
SMILESO=C(O)C(Cc1ccc2c(c1)CCN2C(=O)c1c(Cl)cncc1Cl)NC1=CC(=O)C12CCCCC2
InChIInChI=1S/C26H25Cl2N3O4/c27-17-13-29-14-18(28)23(17)24(33)31-9-6-16-10-15(4-5-20(16)31)11-19(25(34)35)30-21-12-22(32)26(21)7-2-1-3-8-26/h4-5,10,12-14,19,30H,1-3,6-9,11H2,(H,34,35)
InChIKeyHHXTYZPAZAKHFT-UHFFFAOYSA-N
XLogP4.59
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.41
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[1-(3,5-dichloropyridine-4-carbonyl)-2,3-dihydroindol-5-yl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,5-dichloropyridine-4-carbonyl)-2,3-dihydroindol-5-yl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoic acid?
The IUPAC name of 3-[1-(3,5-dichloropyridine-4-carbonyl)-2,3-dihydroindol-5-yl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoic acid (CID 87596239) is 3-[1-(3,5-dichloropyridine-4-carbonyl)-2,3-dihydroindol-5-yl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoic acid.
What is the SMILES notation for 3-[1-(3,5-dichloropyridine-4-carbonyl)-2,3-dihydroindol-5-yl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoic acid?
The canonical SMILES for 3-[1-(3,5-dichloropyridine-4-carbonyl)-2,3-dihydroindol-5-yl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoic acid is O=C(O)C(Cc1ccc2c(c1)CCN2C(=O)c1c(Cl)cncc1Cl)NC1=CC(=O)C12CCCCC2.
What is the InChIKey of 3-[1-(3,5-dichloropyridine-4-carbonyl)-2,3-dihydroindol-5-yl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoic acid?
The InChIKey is HHXTYZPAZAKHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N3O4/c27-17-13-29-14-18(28)23(17)24(33)31-9-6-16-10-15(4-5-20(16)31)11-19(25(34)35)30-21-12-22(32)26(21)7-2-1-3-8-26/h4-5,10,12-14,19,30H,1-3,6-9,11H2,(H,34,35).
What are the key properties of 3-[1-(3,5-dichloropyridine-4-carbonyl)-2,3-dihydroindol-5-yl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoic acid?
3-[1-(3,5-dichloropyridine-4-carbonyl)-2,3-dihydroindol-5-yl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoic acid has a molecular weight of 514.41 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,5-dichloropyridine-4-carbonyl)-2,3-dihydroindol-5-yl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoic acid is sourced from PubChem (CID 87596239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).