(E)-3-(1H-indol-4-yl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one

C21H21N3O — CID 46224769

IUPAC(E)-3-(1H-indol-4-yl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one
SMILESCc1nn(C(=O)/C=C/c2cccc3[nH]ccc23)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIInChI=1S/C21H21N3O/c1-12-19-17(11-15-20(19)21(15,2)3)24(23-12)18(25)8-7-13-5-4-6-16-14(13)9-10-22-16/h4-10,15,20,22H,11H2,1-3H3/b8-7+/t15-,20-/m1/s1
InChIKeyFUKOIAOTNSHHJQ-VUPXXRIVSA-N
MW331.42 g/mol
LogP4.32
Rot. Bonds2

About (E)-3-(1H-indol-4-yl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one

(E)-3-(1H-indol-4-yl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one (PubChem CID 46224769) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is (E)-3-(1H-indol-4-yl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1H-indol-4-yl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one
PubChem CID46224769
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name(E)-3-(1H-indol-4-yl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one
SMILESCc1nn(C(=O)/C=C/c2cccc3[nH]ccc23)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIInChI=1S/C21H21N3O/c1-12-19-17(11-15-20(19)21(15,2)3)24(23-12)18(25)8-7-13-5-4-6-16-14(13)9-10-22-16/h4-10,15,20,22H,11H2,1-3H3/b8-7+/t15-,20-/m1/s1
InChIKeyFUKOIAOTNSHHJQ-VUPXXRIVSA-N
XLogP4.32
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(1H-indol-4-yl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-[1-(cyclopropylmethyl)-3-(1H-indol-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
CID 132186817
(E)-3-pyridin-3-yl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one
CID 46224768
1-[2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-3-methylbutan-1-one
CID 145744891
1-[2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2,2-dimethylpropan-1-one
CID 145744903
2-amino-1-[2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-5-yl]ethanone
CID 145744925
US11247989, Example 55
CID 132186430
US11247989, Example 66
CID 132186525
US11247989, Example 64
CID 132186739
US11247989, Example 56
CID 137250524
1-[2-(2,6-dimethylphenyl)-3-(1H-indol-5-yl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3,3-dimethylbutan-1-one
CID 145744900
(E)-3-[1-[(1,5-dimethylpyrazol-4-yl)methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 58613668
(E)-3-[1-[(1,3-dimethylpyrazol-4-yl)methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 58613912

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1H-indol-4-yl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1H-indol-4-yl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one (CID 46224769) is (E)-3-(1H-indol-4-yl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1H-indol-4-yl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1H-indol-4-yl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one is Cc1nn(C(=O)/C=C/c2cccc3[nH]ccc23)c2c1[C@H]1[C@@H](C2)C1(C)C.
What is the InChIKey of (E)-3-(1H-indol-4-yl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one?
The InChIKey is FUKOIAOTNSHHJQ-VUPXXRIVSA-N. The full InChI is InChI=1S/C21H21N3O/c1-12-19-17(11-15-20(19)21(15,2)3)24(23-12)18(25)8-7-13-5-4-6-16-14(13)9-10-22-16/h4-10,15,20,22H,11H2,1-3H3/b8-7+/t15-,20-/m1/s1.
What are the key properties of (E)-3-(1H-indol-4-yl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one?
(E)-3-(1H-indol-4-yl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one has a molecular weight of 331.42 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1H-indol-4-yl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one is sourced from PubChem (CID 46224769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).