N-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-benzylpiperidin-4-yl)-3-(3-bromophenyl)prop-2-enamide

C31H32BrN3O2 — CID 69211425

IUPACN-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-benzylpiperidin-4-yl)-3-(3-bromophenyl)prop-2-enamide
SMILESCC(=O)N1CCc2ccc(N(C(=O)C=Cc3cccc(Br)c3)C3CCN(Cc4ccccc4)CC3)cc21
InChIInChI=1S/C31H32BrN3O2/c1-23(36)34-19-14-26-11-12-29(21-30(26)34)35(31(37)13-10-24-8-5-9-27(32)20-24)28-15-17-33(18-16-28)22-25-6-3-2-4-7-25/h2-13,20-21,28H,14-19,22H2,1H3
InChIKeyRCISFYDBGIFBSU-UHFFFAOYSA-N
MW558.52 g/mol
LogP6.07
Rot. Bonds6

About N-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-benzylpiperidin-4-yl)-3-(3-bromophenyl)prop-2-enamide

N-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-benzylpiperidin-4-yl)-3-(3-bromophenyl)prop-2-enamide (PubChem CID 69211425) has the molecular formula C31H32BrN3O2 and a molecular weight of 558.52 g/mol. Its IUPAC name is N-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-benzylpiperidin-4-yl)-3-(3-bromophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-benzylpiperidin-4-yl)-3-(3-bromophenyl)prop-2-enamide
PubChem CID69211425
Molecular FormulaC31H32BrN3O2
Molecular Weight558.52 g/mol
Exact Mass557.17
IUPAC NameN-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-benzylpiperidin-4-yl)-3-(3-bromophenyl)prop-2-enamide
SMILESCC(=O)N1CCc2ccc(N(C(=O)C=Cc3cccc(Br)c3)C3CCN(Cc4ccccc4)CC3)cc21
InChIInChI=1S/C31H32BrN3O2/c1-23(36)34-19-14-26-11-12-29(21-30(26)34)35(31(37)13-10-24-8-5-9-27(32)20-24)28-15-17-33(18-16-28)22-25-6-3-2-4-7-25/h2-13,20-21,28H,14-19,22H2,1H3
InChIKeyRCISFYDBGIFBSU-UHFFFAOYSA-N
XLogP6.07
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.52
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-benzylpiperidin-4-yl)-3-(3,5-difluorophenyl)prop-2-enamide
CID 69208891
N-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-benzylpiperidin-4-yl)-5-phenylpenta-2,4-dienamide
CID 72798995
(E)-N-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-benzylpiperidin-3-yl)-3-phenylprop-2-enamide
CID 11375032
N-(1-acetyl-2,3-dihydroindol-6-yl)-N-[1-(2-cyclohexylethyl)piperidin-4-yl]-3-phenylprop-2-enamide
CID 69212298
N-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-benzylpiperidin-4-yl)-2,2-dimethylpropanamide
CID 4692322
N-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-cyclohexyl-1-methylpiperidin-1-ium-4-yl)-3-phenylprop-2-enamide
CID 69231819
(E)-N-(1-benzylpiperidin-4-yl)-N-(2,3-dihydroindol-1-id-6-yl)-3-phenylprop-2-enamide;rubidium(1+)
CID 59641766
N-(1-acetyl-2,3-dihydroindol-5-yl)-N-(1-benzylpiperidin-4-yl)cyclopropanecarboxamide
CID 4135021
(E)-3-(3-bromophenyl)-N-methyl-N-[3-(piperidin-1-ylmethyl)phenyl]prop-2-enamide
CID 143173911
3-(3-bromophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 5139349
(E)-3-(1-acetyl-2,3-dihydroindol-6-yl)prop-2-enoic acid
CID 70687221
1-[5-(4-benzylpiperazin-1-yl)-2,3-dihydroindol-1-yl]ethanone;1-(6-piperazin-1-yl-2,3-dihydroindol-1-yl)ethanone
CID 161177802

Frequently Asked Questions

What is the IUPAC name of N-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-benzylpiperidin-4-yl)-3-(3-bromophenyl)prop-2-enamide?
The IUPAC name of N-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-benzylpiperidin-4-yl)-3-(3-bromophenyl)prop-2-enamide (CID 69211425) is N-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-benzylpiperidin-4-yl)-3-(3-bromophenyl)prop-2-enamide.
What is the SMILES notation for N-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-benzylpiperidin-4-yl)-3-(3-bromophenyl)prop-2-enamide?
The canonical SMILES for N-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-benzylpiperidin-4-yl)-3-(3-bromophenyl)prop-2-enamide is CC(=O)N1CCc2ccc(N(C(=O)C=Cc3cccc(Br)c3)C3CCN(Cc4ccccc4)CC3)cc21.
What is the InChIKey of N-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-benzylpiperidin-4-yl)-3-(3-bromophenyl)prop-2-enamide?
The InChIKey is RCISFYDBGIFBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32BrN3O2/c1-23(36)34-19-14-26-11-12-29(21-30(26)34)35(31(37)13-10-24-8-5-9-27(32)20-24)28-15-17-33(18-16-28)22-25-6-3-2-4-7-25/h2-13,20-21,28H,14-19,22H2,1H3.
What are the key properties of N-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-benzylpiperidin-4-yl)-3-(3-bromophenyl)prop-2-enamide?
N-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-benzylpiperidin-4-yl)-3-(3-bromophenyl)prop-2-enamide has a molecular weight of 558.52 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-benzylpiperidin-4-yl)-3-(3-bromophenyl)prop-2-enamide is sourced from PubChem (CID 69211425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).