[[4-[(3S)-3-aminopiperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carbonyl]amino] but-2-ynoate

C20H23FN4O3 — CID 153325325

IUPAC[[4-[(3S)-3-aminopiperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carbonyl]amino] but-2-ynoate
SMILESCC#CC(=O)ONC(=O)c1cc(F)c(N2CCC[C@H](N)C2)c2c(C)c(C)[nH]c12
InChIInChI=1S/C20H23FN4O3/c1-4-6-16(26)28-24-20(27)14-9-15(21)19(25-8-5-7-13(22)10-25)17-11(2)12(3)23-18(14)17/h9,13,23H,5,7-8,10,22H2,1-3H3,(H,24,27)/t13-/m0/s1
InChIKeyQNEBUGUIPJXESQ-ZDUSSCGKSA-N
MW386.43 g/mol
LogP2.06
Rot. Bonds2

About [[4-[(3S)-3-aminopiperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carbonyl]amino] but-2-ynoate

[[4-[(3S)-3-aminopiperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carbonyl]amino] but-2-ynoate (PubChem CID 153325325) has the molecular formula C20H23FN4O3 and a molecular weight of 386.43 g/mol. Its IUPAC name is [[4-[(3S)-3-aminopiperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carbonyl]amino] but-2-ynoate.

Molecular Properties

Compound Name[[4-[(3S)-3-aminopiperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carbonyl]amino] but-2-ynoate
PubChem CID153325325
Molecular FormulaC20H23FN4O3
Molecular Weight386.43 g/mol
Exact Mass386.18
IUPAC Name[[4-[(3S)-3-aminopiperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carbonyl]amino] but-2-ynoate
SMILESCC#CC(=O)ONC(=O)c1cc(F)c(N2CCC[C@H](N)C2)c2c(C)c(C)[nH]c12
InChIInChI=1S/C20H23FN4O3/c1-4-6-16(26)28-24-20(27)14-9-15(21)19(25-8-5-7-13(22)10-25)17-11(2)12(3)23-18(14)17/h9,13,23H,5,7-8,10,22H2,1-3H3,(H,24,27)/t13-/m0/s1
InChIKeyQNEBUGUIPJXESQ-ZDUSSCGKSA-N
XLogP2.06
TPSA100.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[4-[(3S)-3-aminopiperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carbonyl]amino] but-2-ynoate?
The IUPAC name of [[4-[(3S)-3-aminopiperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carbonyl]amino] but-2-ynoate (CID 153325325) is [[4-[(3S)-3-aminopiperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carbonyl]amino] but-2-ynoate.
What is the SMILES notation for [[4-[(3S)-3-aminopiperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carbonyl]amino] but-2-ynoate?
The canonical SMILES for [[4-[(3S)-3-aminopiperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carbonyl]amino] but-2-ynoate is CC#CC(=O)ONC(=O)c1cc(F)c(N2CCC[C@H](N)C2)c2c(C)c(C)[nH]c12.
What is the InChIKey of [[4-[(3S)-3-aminopiperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carbonyl]amino] but-2-ynoate?
The InChIKey is QNEBUGUIPJXESQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23FN4O3/c1-4-6-16(26)28-24-20(27)14-9-15(21)19(25-8-5-7-13(22)10-25)17-11(2)12(3)23-18(14)17/h9,13,23H,5,7-8,10,22H2,1-3H3,(H,24,27)/t13-/m0/s1.
What are the key properties of [[4-[(3S)-3-aminopiperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carbonyl]amino] but-2-ynoate?
[[4-[(3S)-3-aminopiperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carbonyl]amino] but-2-ynoate has a molecular weight of 386.43 g/mol, XLogP of 2.06, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(3S)-3-aminopiperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carbonyl]amino] but-2-ynoate is sourced from PubChem (CID 153325325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).