4-amino-3-[3-[2-(dimethylamino)propyl]-1H-indol-2-yl]-4-phenylbut-3-en-2-one

C23H27N3O — CID 70453546

IUPAC4-amino-3-[3-[2-(dimethylamino)propyl]-1H-indol-2-yl]-4-phenylbut-3-en-2-one
SMILESCC(=O)C(=C(N)c1ccccc1)c1[nH]c2ccccc2c1CC(C)N(C)C
InChIInChI=1S/C23H27N3O/c1-15(26(3)4)14-19-18-12-8-9-13-20(18)25-23(19)21(16(2)27)22(24)17-10-6-5-7-11-17/h5-13,15,25H,14,24H2,1-4H3
InChIKeyUBELAECSWYXARU-UHFFFAOYSA-N
MW361.49 g/mol
LogP4.08
Rot. Bonds6

About 4-amino-3-[3-[2-(dimethylamino)propyl]-1H-indol-2-yl]-4-phenylbut-3-en-2-one

4-amino-3-[3-[2-(dimethylamino)propyl]-1H-indol-2-yl]-4-phenylbut-3-en-2-one (PubChem CID 70453546) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is 4-amino-3-[3-[2-(dimethylamino)propyl]-1H-indol-2-yl]-4-phenylbut-3-en-2-one.

Molecular Properties

Compound Name4-amino-3-[3-[2-(dimethylamino)propyl]-1H-indol-2-yl]-4-phenylbut-3-en-2-one
PubChem CID70453546
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC Name4-amino-3-[3-[2-(dimethylamino)propyl]-1H-indol-2-yl]-4-phenylbut-3-en-2-one
SMILESCC(=O)C(=C(N)c1ccccc1)c1[nH]c2ccccc2c1CC(C)N(C)C
InChIInChI=1S/C23H27N3O/c1-15(26(3)4)14-19-18-12-8-9-13-20(18)25-23(19)21(16(2)27)22(24)17-10-6-5-7-11-17/h5-13,15,25H,14,24H2,1-4H3
InChIKeyUBELAECSWYXARU-UHFFFAOYSA-N
XLogP4.08
TPSA62.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(2-bromo-1H-indol-3-yl)-N,N-dimethylpropan-2-amine
CID 157042536
2-[2-(2-methylpropanoyl)-1H-indol-3-yl]acetic acid
CID 54857086
3-[1-(dimethylamino)ethyl]-1H-indole-2-carboxylic acid
CID 54302690
3-(2-aminoethyl)-1H-indole-2-carboxylic acid;ethane
CID 90797708
3-[(2S)-2-acetamidopropyl]-1H-indole-2-carboxylate
CID 6936228
3-[2-(butan-2-ylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 3573688
N-[2-(dimethylamino)-1-phenylethyl]-3-ethyl-N-methyl-1H-indole-2-carboxamide
CID 74240091
2-(2-acetyl-1H-indol-3-yl)-N,N-dimethylacetamide
CID 14447109
2-amino-N,N-dimethyl-3-(2-methyl-1H-indol-3-yl)propanamide
CID 116850216
3-(methoxymethyl)-1H-indole-2-carboxylic acid
CID 54375862
3-benzyl-1H-indole-2-carboxamide
CID 70180298
ethyl 3-[2-(dimethylamino)ethyl]-1H-indole-2-carboxylate
CID 11747350

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[3-[2-(dimethylamino)propyl]-1H-indol-2-yl]-4-phenylbut-3-en-2-one?
The IUPAC name of 4-amino-3-[3-[2-(dimethylamino)propyl]-1H-indol-2-yl]-4-phenylbut-3-en-2-one (CID 70453546) is 4-amino-3-[3-[2-(dimethylamino)propyl]-1H-indol-2-yl]-4-phenylbut-3-en-2-one.
What is the SMILES notation for 4-amino-3-[3-[2-(dimethylamino)propyl]-1H-indol-2-yl]-4-phenylbut-3-en-2-one?
The canonical SMILES for 4-amino-3-[3-[2-(dimethylamino)propyl]-1H-indol-2-yl]-4-phenylbut-3-en-2-one is CC(=O)C(=C(N)c1ccccc1)c1[nH]c2ccccc2c1CC(C)N(C)C.
What is the InChIKey of 4-amino-3-[3-[2-(dimethylamino)propyl]-1H-indol-2-yl]-4-phenylbut-3-en-2-one?
The InChIKey is UBELAECSWYXARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O/c1-15(26(3)4)14-19-18-12-8-9-13-20(18)25-23(19)21(16(2)27)22(24)17-10-6-5-7-11-17/h5-13,15,25H,14,24H2,1-4H3.
What are the key properties of 4-amino-3-[3-[2-(dimethylamino)propyl]-1H-indol-2-yl]-4-phenylbut-3-en-2-one?
4-amino-3-[3-[2-(dimethylamino)propyl]-1H-indol-2-yl]-4-phenylbut-3-en-2-one has a molecular weight of 361.49 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[3-[2-(dimethylamino)propyl]-1H-indol-2-yl]-4-phenylbut-3-en-2-one is sourced from PubChem (CID 70453546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).