[[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'}

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

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Launch Full Analysis

Related Compounds

4-(3-aminopyrrolidin-1-yl)-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
CID 121294146
4-[(3S)-3-(but-2-ynoylamino)pyrrolidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
CID 121294057
tert-butyl N-[1-(7-carbamoyl-5-fluoro-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate
CID 170639735
4-(3-amino-4-fluoropiperidin-1-yl)-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide;hydrochloride
CID 175877001
benzyl N-[(3S)-1-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate
CID 121300360
benzyl N-[1-(7-cyano-5-fluoro-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate
CID 138511741
4-[(4aR,7aR)-1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide
CID 168842100
4-[(4aR,7aR)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxylic acid
CID 121294090
5-fluoro-2,3-dimethyl-4-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-1H-indole-7-carboxamide
CID 121294038
methyl 4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxylate
CID 175881307
4-[(3S)-3-[(but-2-ynoylamino)methyl]cyclohexyl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
CID 164585770
4-[3-[but-2-ynoyl(methyl)amino]piperidin-1-yl]-2,3-dimethyl-1H-indole-7-carboxamide
CID 121293852

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).