(6-fluoro-2,3-dihydroindol-1-yl)-[(3S,4S)-4-(1-methylimidazol-4-yl)pyrrolidin-3-yl]methanone

C17H19FN4O — CID 154778848

IUPAC(6-fluoro-2,3-dihydroindol-1-yl)-[(3S,4S)-4-(1-methylimidazol-4-yl)pyrrolidin-3-yl]methanone
SMILESCn1cnc([C@@H]2CNC[C@H]2C(=O)N2CCc3ccc(F)cc32)c1
InChIInChI=1S/C17H19FN4O/c1-21-9-15(20-10-21)13-7-19-8-14(13)17(23)22-5-4-11-2-3-12(18)6-16(11)22/h2-3,6,9-10,13-14,19H,4-5,7-8H2,1H3/t13-,14-/m1/s1
InChIKeyJHEUHYLQDPAKPO-ZIAGYGMSSA-N
MW314.36 g/mol
LogP1.45
Rot. Bonds2

About (6-fluoro-2,3-dihydroindol-1-yl)-[(3S,4S)-4-(1-methylimidazol-4-yl)pyrrolidin-3-yl]methanone

(6-fluoro-2,3-dihydroindol-1-yl)-[(3S,4S)-4-(1-methylimidazol-4-yl)pyrrolidin-3-yl]methanone (PubChem CID 154778848) has the molecular formula C17H19FN4O and a molecular weight of 314.36 g/mol. Its IUPAC name is (6-fluoro-2,3-dihydroindol-1-yl)-[(3S,4S)-4-(1-methylimidazol-4-yl)pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name(6-fluoro-2,3-dihydroindol-1-yl)-[(3S,4S)-4-(1-methylimidazol-4-yl)pyrrolidin-3-yl]methanone
PubChem CID154778848
Molecular FormulaC17H19FN4O
Molecular Weight314.36 g/mol
Exact Mass314.15
IUPAC Name(6-fluoro-2,3-dihydroindol-1-yl)-[(3S,4S)-4-(1-methylimidazol-4-yl)pyrrolidin-3-yl]methanone
SMILESCn1cnc([C@@H]2CNC[C@H]2C(=O)N2CCc3ccc(F)cc32)c1
InChIInChI=1S/C17H19FN4O/c1-21-9-15(20-10-21)13-7-19-8-14(13)17(23)22-5-4-11-2-3-12(18)6-16(11)22/h2-3,6,9-10,13-14,19H,4-5,7-8H2,1H3/t13-,14-/m1/s1
InChIKeyJHEUHYLQDPAKPO-ZIAGYGMSSA-N
XLogP1.45
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(6-fluoro-2,3-dihydroindol-1-yl)-(4-methylpyrrolidin-3-yl)methanone
CID 103822175
(6-chloro-2,3-dihydroindol-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120929229
(2-aminocycloheptyl)-(6-fluoro-2,3-dihydroindol-1-yl)methanone
CID 103810197
(6-fluoro-2,3-dihydroindol-1-yl)-pyrrolidin-2-ylmethanone
CID 113235710
[2-(aminomethyl)cyclopentyl]-(6-fluoro-2,3-dihydroindol-1-yl)methanone
CID 103822177
(6-bromo-3-pyridinyl)-(6-fluoro-2,3-dihydroindol-1-yl)methanone
CID 103718991
(2S)-2-amino-1-(6-fluoro-2,3-dihydroindol-1-yl)propan-1-one
CID 103796136
3-(6-fluoro-2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylic acid
CID 103953312
N-ethyl-6-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]-2,3-dihydroindole-1-carboxamide;hydrochloride
CID 120934757
2-amino-1-(6-fluoro-2,3-dihydroindol-1-yl)ethanone
CID 103796139
(6-fluoro-2,3-dihydroindol-1-yl)-[3-(methylamino)-4-pyridinyl]methanone
CID 103502155
[4-(3-fluorophenyl)pyrrolidin-3-yl]-morpholin-4-ylmethanone
CID 42680068

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-2,3-dihydroindol-1-yl)-[(3S,4S)-4-(1-methylimidazol-4-yl)pyrrolidin-3-yl]methanone?
The IUPAC name of (6-fluoro-2,3-dihydroindol-1-yl)-[(3S,4S)-4-(1-methylimidazol-4-yl)pyrrolidin-3-yl]methanone (CID 154778848) is (6-fluoro-2,3-dihydroindol-1-yl)-[(3S,4S)-4-(1-methylimidazol-4-yl)pyrrolidin-3-yl]methanone.
What is the SMILES notation for (6-fluoro-2,3-dihydroindol-1-yl)-[(3S,4S)-4-(1-methylimidazol-4-yl)pyrrolidin-3-yl]methanone?
The canonical SMILES for (6-fluoro-2,3-dihydroindol-1-yl)-[(3S,4S)-4-(1-methylimidazol-4-yl)pyrrolidin-3-yl]methanone is Cn1cnc([C@@H]2CNC[C@H]2C(=O)N2CCc3ccc(F)cc32)c1.
What is the InChIKey of (6-fluoro-2,3-dihydroindol-1-yl)-[(3S,4S)-4-(1-methylimidazol-4-yl)pyrrolidin-3-yl]methanone?
The InChIKey is JHEUHYLQDPAKPO-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H19FN4O/c1-21-9-15(20-10-21)13-7-19-8-14(13)17(23)22-5-4-11-2-3-12(18)6-16(11)22/h2-3,6,9-10,13-14,19H,4-5,7-8H2,1H3/t13-,14-/m1/s1.
What are the key properties of (6-fluoro-2,3-dihydroindol-1-yl)-[(3S,4S)-4-(1-methylimidazol-4-yl)pyrrolidin-3-yl]methanone?
(6-fluoro-2,3-dihydroindol-1-yl)-[(3S,4S)-4-(1-methylimidazol-4-yl)pyrrolidin-3-yl]methanone has a molecular weight of 314.36 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-2,3-dihydroindol-1-yl)-[(3S,4S)-4-(1-methylimidazol-4-yl)pyrrolidin-3-yl]methanone is sourced from PubChem (CID 154778848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).