4-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-2,3-dimethyl-1H-indole-7-carboxamide

C20H24N4O2 — CID 121293916

IUPAC4-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-2,3-dimethyl-1H-indole-7-carboxamide
SMILESCC#CC(=O)N[C@H]1CCCN(c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIInChI=1S/C20H24N4O2/c1-4-6-17(25)23-14-7-5-10-24(11-14)16-9-8-15(20(21)26)19-18(16)12(2)13(3)22-19/h8-9,14,22H,5,7,10-11H2,1-3H3,(H2,21,26)(H,23,25)/t14-/m0/s1
InChIKeyFINWLFMFLDVOFY-AWEZNQCLSA-N
MW352.44 g/mol
LogP1.99
Rot. Bonds3

About 4-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-2,3-dimethyl-1H-indole-7-carboxamide

4-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-2,3-dimethyl-1H-indole-7-carboxamide (PubChem CID 121293916) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 4-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-2,3-dimethyl-1H-indole-7-carboxamide.

Molecular Properties

Compound Name4-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-2,3-dimethyl-1H-indole-7-carboxamide
PubChem CID121293916
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name4-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-2,3-dimethyl-1H-indole-7-carboxamide
SMILESCC#CC(=O)N[C@H]1CCCN(c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIInChI=1S/C20H24N4O2/c1-4-6-17(25)23-14-7-5-10-24(11-14)16-9-8-15(20(21)26)19-18(16)12(2)13(3)22-19/h8-9,14,22H,5,7,10-11H2,1-3H3,(H2,21,26)(H,23,25)/t14-/m0/s1
InChIKeyFINWLFMFLDVOFY-AWEZNQCLSA-N
XLogP1.99
TPSA91.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-2,3-dimethyl-1H-indole-7-carboxamide?
The IUPAC name of 4-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-2,3-dimethyl-1H-indole-7-carboxamide (CID 121293916) is 4-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-2,3-dimethyl-1H-indole-7-carboxamide.
What is the SMILES notation for 4-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-2,3-dimethyl-1H-indole-7-carboxamide?
The canonical SMILES for 4-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-2,3-dimethyl-1H-indole-7-carboxamide is CC#CC(=O)N[C@H]1CCCN(c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1.
What is the InChIKey of 4-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-2,3-dimethyl-1H-indole-7-carboxamide?
The InChIKey is FINWLFMFLDVOFY-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-4-6-17(25)23-14-7-5-10-24(11-14)16-9-8-15(20(21)26)19-18(16)12(2)13(3)22-19/h8-9,14,22H,5,7,10-11H2,1-3H3,(H2,21,26)(H,23,25)/t14-/m0/s1.
What are the key properties of 4-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-2,3-dimethyl-1H-indole-7-carboxamide?
4-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-2,3-dimethyl-1H-indole-7-carboxamide has a molecular weight of 352.44 g/mol, XLogP of 1.99, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-2,3-dimethyl-1H-indole-7-carboxamide is sourced from PubChem (CID 121293916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).