(3S)-3-[2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]ethyl]-3-methyl-1H-indol-2-one

C29H30N4O — CID 118204912

IUPAC(3S)-3-[2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]ethyl]-3-methyl-1H-indol-2-one
SMILESCN(C)Cc1ccc(/C=C/c2n[nH]c3cc(CC[C@]4(C)C(=O)Nc5ccccc54)ccc23)cc1
InChIInChI=1S/C29H30N4O/c1-29(24-6-4-5-7-26(24)30-28(29)34)17-16-21-12-14-23-25(31-32-27(23)18-21)15-13-20-8-10-22(11-9-20)19-33(2)3/h4-15,18H,16-17,19H2,1-3H3,(H,30,34)(H,31,32)/b15-13+/t29-/m0/s1
InChIKeyQLVVDEICZXPAQI-UCCVUAKISA-N
MW450.59 g/mol
LogP5.64
Rot. Bonds7

About (3S)-3-[2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]ethyl]-3-methyl-1H-indol-2-one

(3S)-3-[2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]ethyl]-3-methyl-1H-indol-2-one (PubChem CID 118204912) has the molecular formula C29H30N4O and a molecular weight of 450.59 g/mol. Its IUPAC name is (3S)-3-[2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]ethyl]-3-methyl-1H-indol-2-one.

Molecular Properties

Compound Name(3S)-3-[2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]ethyl]-3-methyl-1H-indol-2-one
PubChem CID118204912
Molecular FormulaC29H30N4O
Molecular Weight450.59 g/mol
Exact Mass450.24
IUPAC Name(3S)-3-[2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]ethyl]-3-methyl-1H-indol-2-one
SMILESCN(C)Cc1ccc(/C=C/c2n[nH]c3cc(CC[C@]4(C)C(=O)Nc5ccccc54)ccc23)cc1
InChIInChI=1S/C29H30N4O/c1-29(24-6-4-5-7-26(24)30-28(29)34)17-16-21-12-14-23-25(31-32-27(23)18-21)15-13-20-8-10-22(11-9-20)19-33(2)3/h4-15,18H,16-17,19H2,1-3H3,(H,30,34)(H,31,32)/b15-13+/t29-/m0/s1
InChIKeyQLVVDEICZXPAQI-UCCVUAKISA-N
XLogP5.64
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-3-[2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]ethyl]-3-methyl-1H-indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]ethyl]-3-methyl-1H-indol-2-one?
The IUPAC name of (3S)-3-[2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]ethyl]-3-methyl-1H-indol-2-one (CID 118204912) is (3S)-3-[2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]ethyl]-3-methyl-1H-indol-2-one.
What is the SMILES notation for (3S)-3-[2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]ethyl]-3-methyl-1H-indol-2-one?
The canonical SMILES for (3S)-3-[2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]ethyl]-3-methyl-1H-indol-2-one is CN(C)Cc1ccc(/C=C/c2n[nH]c3cc(CC[C@]4(C)C(=O)Nc5ccccc54)ccc23)cc1.
What is the InChIKey of (3S)-3-[2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]ethyl]-3-methyl-1H-indol-2-one?
The InChIKey is QLVVDEICZXPAQI-UCCVUAKISA-N. The full InChI is InChI=1S/C29H30N4O/c1-29(24-6-4-5-7-26(24)30-28(29)34)17-16-21-12-14-23-25(31-32-27(23)18-21)15-13-20-8-10-22(11-9-20)19-33(2)3/h4-15,18H,16-17,19H2,1-3H3,(H,30,34)(H,31,32)/b15-13+/t29-/m0/s1.
What are the key properties of (3S)-3-[2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]ethyl]-3-methyl-1H-indol-2-one?
(3S)-3-[2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]ethyl]-3-methyl-1H-indol-2-one has a molecular weight of 450.59 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]ethyl]-3-methyl-1H-indol-2-one is sourced from PubChem (CID 118204912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).