(1R)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-1'-(3-methylbutyl)spiro[cyclopropane-1,3'-indole]-2'-one

C33H36N4O — CID 118886840

About (1R)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-1'-(3-methylbutyl)spiro[cyclopropane-1,3'-indole]-2'-one

(1R)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-1'-(3-methylbutyl)spiro[cyclopropane-1,3'-indole]-2'-one (PubChem CID 118886840) has the molecular formula C33H36N4O and a molecular weight of 504.68 g/mol. Its IUPAC name is (1R)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-1'-(3-methylbutyl)spiro[cyclopropane-1,3'-indole]-2'-one.

Molecular Properties

• Compound Name: (1R)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-1'-(3-methylbutyl)spiro[cyclopropane-1,3'-indole]-2'-one
• PubChem CID: 118886840
• Molecular Formula: C33H36N4O
• Molecular Weight: 504.68 g/mol
• Exact Mass: 504.29
• IUPAC Name: (1R)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-1'-(3-methylbutyl)spiro[cyclopropane-1,3'-indole]-2'-one
• SMILES: CC(C)CCN1C(=O)[C@@]2(CC2c2ccc3c(/C=C/c4ccc(CN(C)C)cc4)n[nH]c3c2)c2ccccc21
• InChI: InChI=1S/C33H36N4O/c1-22(2)17-18-37-31-8-6-5-7-27(31)33(32(37)38)20-28(33)25-14-15-26-29(34-35-30(26)19-25)16-13-23-9-11-24(12-10-23)21-36(3)4/h5-16,19,22,28H,17-18,20-21H2,1-4H3,(H,34,35)/b16-13+/t28?,33-/m0/s1
• InChIKey: QFYLZSILEZGGNB-IDPXOHKOSA-N
• XLogP: 6.61
• TPSA: 52.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.68
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-1'-(3-methylbutyl)spiro[cyclopropane-1,3'-indole]-2'-one?

The IUPAC name of (1R)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-1'-(3-methylbutyl)spiro[cyclopropane-1,3'-indole]-2'-one (CID 118886840) is (1R)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-1'-(3-methylbutyl)spiro[cyclopropane-1,3'-indole]-2'-one.

What is the SMILES notation for (1R)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-1'-(3-methylbutyl)spiro[cyclopropane-1,3'-indole]-2'-one?

The canonical SMILES for (1R)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-1'-(3-methylbutyl)spiro[cyclopropane-1,3'-indole]-2'-one is CC(C)CCN1C(=O)[C@@]2(CC2c2ccc3c(/C=C/c4ccc(CN(C)C)cc4)n[nH]c3c2)c2ccccc21.

What is the InChIKey of (1R)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-1'-(3-methylbutyl)spiro[cyclopropane-1,3'-indole]-2'-one?

The InChIKey is QFYLZSILEZGGNB-IDPXOHKOSA-N. The full InChI is InChI=1S/C33H36N4O/c1-22(2)17-18-37-31-8-6-5-7-27(31)33(32(37)38)20-28(33)25-14-15-26-29(34-35-30(26)19-25)16-13-23-9-11-24(12-10-23)21-36(3)4/h5-16,19,22,28H,17-18,20-21H2,1-4H3,(H,34,35)/b16-13+/t28?,33-/m0/s1.

What are the key properties of (1R)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-1'-(3-methylbutyl)spiro[cyclopropane-1,3'-indole]-2'-one?

(1R)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-1'-(3-methylbutyl)spiro[cyclopropane-1,3'-indole]-2'-one has a molecular weight of 504.68 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-1'-(3-methylbutyl)spiro[cyclopropane-1,3'-indole]-2'-one is sourced from PubChem (CID 118886840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).