7-(1-methylpyrazol-4-yl)-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-1H-indole-2-carboxamide

C28H26N6O2 — CID 118674959

IUPAC7-(1-methylpyrazol-4-yl)-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-1H-indole-2-carboxamide
SMILESCn1cc(-c2cccc3cc(C(=O)NC4CC5(C4)CC(c4n[nH]c(=O)c6ccccc46)C5)[nH]c23)cn1
InChIInChI=1S/C28H26N6O2/c1-34-15-18(14-29-34)20-8-4-5-16-9-23(31-24(16)20)27(36)30-19-12-28(13-19)10-17(11-28)25-21-6-2-3-7-22(21)26(35)33-32-25/h2-9,14-15,17,19,31H,10-13H2,1H3,(H,30,36)(H,33,35)
InChIKeyRBNGVXXFOALBJA-UHFFFAOYSA-N
MW478.56 g/mol
LogP4.26
Rot. Bonds4

About 7-(1-methylpyrazol-4-yl)-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-1H-indole-2-carboxamide

7-(1-methylpyrazol-4-yl)-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-1H-indole-2-carboxamide (PubChem CID 118674959) has the molecular formula C28H26N6O2 and a molecular weight of 478.56 g/mol. Its IUPAC name is 7-(1-methylpyrazol-4-yl)-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name7-(1-methylpyrazol-4-yl)-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-1H-indole-2-carboxamide
PubChem CID118674959
Molecular FormulaC28H26N6O2
Molecular Weight478.56 g/mol
Exact Mass478.21
IUPAC Name7-(1-methylpyrazol-4-yl)-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-1H-indole-2-carboxamide
SMILESCn1cc(-c2cccc3cc(C(=O)NC4CC5(C4)CC(c4n[nH]c(=O)c6ccccc46)C5)[nH]c23)cn1
InChIInChI=1S/C28H26N6O2/c1-34-15-18(14-29-34)20-8-4-5-16-9-23(31-24(16)20)27(36)30-19-12-28(13-19)10-17(11-28)25-21-6-2-3-7-22(21)26(35)33-32-25/h2-9,14-15,17,19,31H,10-13H2,1H3,(H,30,36)(H,33,35)
InChIKeyRBNGVXXFOALBJA-UHFFFAOYSA-N
XLogP4.26
TPSA108.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(1-methylpyrazol-4-yl)-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of 7-(1-methylpyrazol-4-yl)-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-1H-indole-2-carboxamide (CID 118674959) is 7-(1-methylpyrazol-4-yl)-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 7-(1-methylpyrazol-4-yl)-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 7-(1-methylpyrazol-4-yl)-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-1H-indole-2-carboxamide is Cn1cc(-c2cccc3cc(C(=O)NC4CC5(C4)CC(c4n[nH]c(=O)c6ccccc46)C5)[nH]c23)cn1.
What is the InChIKey of 7-(1-methylpyrazol-4-yl)-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is RBNGVXXFOALBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O2/c1-34-15-18(14-29-34)20-8-4-5-16-9-23(31-24(16)20)27(36)30-19-12-28(13-19)10-17(11-28)25-21-6-2-3-7-22(21)26(35)33-32-25/h2-9,14-15,17,19,31H,10-13H2,1H3,(H,30,36)(H,33,35).
What are the key properties of 7-(1-methylpyrazol-4-yl)-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-1H-indole-2-carboxamide?
7-(1-methylpyrazol-4-yl)-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 478.56 g/mol, XLogP of 4.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-methylpyrazol-4-yl)-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 118674959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).