N-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-benzylpiperidin-4-yl)-3-(3,5-difluorophenyl)prop-2-enamide

C31H31F2N3O2 — CID 69208891

IUPACN-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-benzylpiperidin-4-yl)-3-(3,5-difluorophenyl)prop-2-enamide
SMILESCC(=O)N1CCc2ccc(N(C(=O)C=Cc3cc(F)cc(F)c3)C3CCN(Cc4ccccc4)CC3)cc21
InChIInChI=1S/C31H31F2N3O2/c1-22(37)35-16-11-25-8-9-29(20-30(25)35)36(31(38)10-7-24-17-26(32)19-27(33)18-24)28-12-14-34(15-13-28)21-23-5-3-2-4-6-23/h2-10,17-20,28H,11-16,21H2,1H3
InChIKeyBYTPIWAFSDSLDV-UHFFFAOYSA-N
MW515.60 g/mol
LogP5.58
Rot. Bonds6

About N-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-benzylpiperidin-4-yl)-3-(3,5-difluorophenyl)prop-2-enamide

N-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-benzylpiperidin-4-yl)-3-(3,5-difluorophenyl)prop-2-enamide (PubChem CID 69208891) has the molecular formula C31H31F2N3O2 and a molecular weight of 515.60 g/mol. Its IUPAC name is N-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-benzylpiperidin-4-yl)-3-(3,5-difluorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-benzylpiperidin-4-yl)-3-(3,5-difluorophenyl)prop-2-enamide
PubChem CID69208891
Molecular FormulaC31H31F2N3O2
Molecular Weight515.60 g/mol
Exact Mass515.24
IUPAC NameN-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-benzylpiperidin-4-yl)-3-(3,5-difluorophenyl)prop-2-enamide
SMILESCC(=O)N1CCc2ccc(N(C(=O)C=Cc3cc(F)cc(F)c3)C3CCN(Cc4ccccc4)CC3)cc21
InChIInChI=1S/C31H31F2N3O2/c1-22(37)35-16-11-25-8-9-29(20-30(25)35)36(31(38)10-7-24-17-26(32)19-27(33)18-24)28-12-14-34(15-13-28)21-23-5-3-2-4-6-23/h2-10,17-20,28H,11-16,21H2,1H3
InChIKeyBYTPIWAFSDSLDV-UHFFFAOYSA-N
XLogP5.58
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.60
LogP ≤ 55.58
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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Frequently Asked Questions

What is the IUPAC name of N-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-benzylpiperidin-4-yl)-3-(3,5-difluorophenyl)prop-2-enamide?
The IUPAC name of N-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-benzylpiperidin-4-yl)-3-(3,5-difluorophenyl)prop-2-enamide (CID 69208891) is N-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-benzylpiperidin-4-yl)-3-(3,5-difluorophenyl)prop-2-enamide.
What is the SMILES notation for N-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-benzylpiperidin-4-yl)-3-(3,5-difluorophenyl)prop-2-enamide?
The canonical SMILES for N-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-benzylpiperidin-4-yl)-3-(3,5-difluorophenyl)prop-2-enamide is CC(=O)N1CCc2ccc(N(C(=O)C=Cc3cc(F)cc(F)c3)C3CCN(Cc4ccccc4)CC3)cc21.
What is the InChIKey of N-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-benzylpiperidin-4-yl)-3-(3,5-difluorophenyl)prop-2-enamide?
The InChIKey is BYTPIWAFSDSLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N3O2/c1-22(37)35-16-11-25-8-9-29(20-30(25)35)36(31(38)10-7-24-17-26(32)19-27(33)18-24)28-12-14-34(15-13-28)21-23-5-3-2-4-6-23/h2-10,17-20,28H,11-16,21H2,1H3.
What are the key properties of N-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-benzylpiperidin-4-yl)-3-(3,5-difluorophenyl)prop-2-enamide?
N-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-benzylpiperidin-4-yl)-3-(3,5-difluorophenyl)prop-2-enamide has a molecular weight of 515.60 g/mol, XLogP of 5.58, 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-(3,5-difluorophenyl)prop-2-enamide is sourced from PubChem (CID 69208891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).