(E)-4-(dimethylamino)-1-[6-(1H-indazol-3-yl)-2,3-dihydroindol-1-yl]but-2-en-1-one

C21H22N4O — CID 170703684

IUPAC(E)-4-(dimethylamino)-1-[6-(1H-indazol-3-yl)-2,3-dihydroindol-1-yl]but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCc2ccc(-c3n[nH]c4ccccc34)cc21
InChIInChI=1S/C21H22N4O/c1-24(2)12-5-8-20(26)25-13-11-15-9-10-16(14-19(15)25)21-17-6-3-4-7-18(17)22-23-21/h3-10,14H,11-13H2,1-2H3,(H,22,23)/b8-5+
InChIKeyDMBVXKZZTUVKLG-VMPITWQZSA-N
MW346.43 g/mol
LogP3.24
Rot. Bonds4

About (E)-4-(dimethylamino)-1-[6-(1H-indazol-3-yl)-2,3-dihydroindol-1-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[6-(1H-indazol-3-yl)-2,3-dihydroindol-1-yl]but-2-en-1-one (PubChem CID 170703684) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[6-(1H-indazol-3-yl)-2,3-dihydroindol-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-[6-(1H-indazol-3-yl)-2,3-dihydroindol-1-yl]but-2-en-1-one
PubChem CID170703684
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name(E)-4-(dimethylamino)-1-[6-(1H-indazol-3-yl)-2,3-dihydroindol-1-yl]but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCc2ccc(-c3n[nH]c4ccccc34)cc21
InChIInChI=1S/C21H22N4O/c1-24(2)12-5-8-20(26)25-13-11-15-9-10-16(14-19(15)25)21-17-6-3-4-7-18(17)22-23-21/h3-10,14H,11-13H2,1-2H3,(H,22,23)/b8-5+
InChIKeyDMBVXKZZTUVKLG-VMPITWQZSA-N
XLogP3.24
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[6-(1H-indazol-3-yl)-2,3-dihydroindol-1-yl]-3-iodoprop-2-en-1-one
CID 170703629
tert-butyl 6-(6-methyl-1H-indazol-3-yl)-2,3-dihydroindole-1-carboxylate
CID 170703681
4-[4-[2-(6-ethoxy-2,3-dihydroindol-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one
CID 90299602
(E)-1-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 154872105
4-[4-[2-[6-(4-hydroxypiperidine-1-carbonyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]phenyl]-2H-phthalazin-1-one
CID 118556549
4-[4-[2-[6-(morpholine-4-carbonyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]phenyl]-2H-phthalazin-1-one
CID 118556562
1H-indazol-3-yl-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]methanone
CID 53179833
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 16525586
4-(6-chloro-2,3-dihydroindole-1-carbonyl)-2H-phthalazin-1-one
CID 167785269
1-(6-amino-2,3-dihydroindol-1-yl)-2-(1H-indol-3-yl)ethanone
CID 28707109
3-(2-pyrrolidin-1-yl-4-pyridinyl)-1H-indazole
CID 85472972
1-[6-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one
CID 177023550

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[6-(1H-indazol-3-yl)-2,3-dihydroindol-1-yl]but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-[6-(1H-indazol-3-yl)-2,3-dihydroindol-1-yl]but-2-en-1-one (CID 170703684) is (E)-4-(dimethylamino)-1-[6-(1H-indazol-3-yl)-2,3-dihydroindol-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-[6-(1H-indazol-3-yl)-2,3-dihydroindol-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-[6-(1H-indazol-3-yl)-2,3-dihydroindol-1-yl]but-2-en-1-one is CN(C)C/C=C/C(=O)N1CCc2ccc(-c3n[nH]c4ccccc34)cc21.
What is the InChIKey of (E)-4-(dimethylamino)-1-[6-(1H-indazol-3-yl)-2,3-dihydroindol-1-yl]but-2-en-1-one?
The InChIKey is DMBVXKZZTUVKLG-VMPITWQZSA-N. The full InChI is InChI=1S/C21H22N4O/c1-24(2)12-5-8-20(26)25-13-11-15-9-10-16(14-19(15)25)21-17-6-3-4-7-18(17)22-23-21/h3-10,14H,11-13H2,1-2H3,(H,22,23)/b8-5+.
What are the key properties of (E)-4-(dimethylamino)-1-[6-(1H-indazol-3-yl)-2,3-dihydroindol-1-yl]but-2-en-1-one?
(E)-4-(dimethylamino)-1-[6-(1H-indazol-3-yl)-2,3-dihydroindol-1-yl]but-2-en-1-one has a molecular weight of 346.43 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[6-(1H-indazol-3-yl)-2,3-dihydroindol-1-yl]but-2-en-1-one is sourced from PubChem (CID 170703684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).