(3S)-N,N-dimethyl-1-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]piperidine-3-carboxamide

C20H25N3O2 — CID 95782017

IUPAC(3S)-N,N-dimethyl-1-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]piperidine-3-carboxamide
SMILESCN(C)C(=O)[C@H]1CCCN(C(=O)/C=C/c2cn(C)c3ccccc23)C1
InChIInChI=1S/C20H25N3O2/c1-21(2)20(25)16-7-6-12-23(14-16)19(24)11-10-15-13-22(3)18-9-5-4-8-17(15)18/h4-5,8-11,13,16H,6-7,12,14H2,1-3H3/b11-10+/t16-/m0/s1
InChIKeyYSANMNNKGKOTMR-OFAQMXQXSA-N
MW339.44 g/mol
LogP2.52
Rot. Bonds3

About (3S)-N,N-dimethyl-1-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]piperidine-3-carboxamide

(3S)-N,N-dimethyl-1-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]piperidine-3-carboxamide (PubChem CID 95782017) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is (3S)-N,N-dimethyl-1-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N,N-dimethyl-1-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]piperidine-3-carboxamide
PubChem CID95782017
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name(3S)-N,N-dimethyl-1-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]piperidine-3-carboxamide
SMILESCN(C)C(=O)[C@H]1CCCN(C(=O)/C=C/c2cn(C)c3ccccc23)C1
InChIInChI=1S/C20H25N3O2/c1-21(2)20(25)16-7-6-12-23(14-16)19(24)11-10-15-13-22(3)18-9-5-4-8-17(15)18/h4-5,8-11,13,16H,6-7,12,14H2,1-3H3/b11-10+/t16-/m0/s1
InChIKeyYSANMNNKGKOTMR-OFAQMXQXSA-N
XLogP2.52
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.52
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

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1-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of (3S)-N,N-dimethyl-1-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N,N-dimethyl-1-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]piperidine-3-carboxamide (CID 95782017) is (3S)-N,N-dimethyl-1-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N,N-dimethyl-1-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N,N-dimethyl-1-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]piperidine-3-carboxamide is CN(C)C(=O)[C@H]1CCCN(C(=O)/C=C/c2cn(C)c3ccccc23)C1.
What is the InChIKey of (3S)-N,N-dimethyl-1-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]piperidine-3-carboxamide?
The InChIKey is YSANMNNKGKOTMR-OFAQMXQXSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-21(2)20(25)16-7-6-12-23(14-16)19(24)11-10-15-13-22(3)18-9-5-4-8-17(15)18/h4-5,8-11,13,16H,6-7,12,14H2,1-3H3/b11-10+/t16-/m0/s1.
What are the key properties of (3S)-N,N-dimethyl-1-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]piperidine-3-carboxamide?
(3S)-N,N-dimethyl-1-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]piperidine-3-carboxamide has a molecular weight of 339.44 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N,N-dimethyl-1-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]piperidine-3-carboxamide is sourced from PubChem (CID 95782017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).