[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-(5-bromo-6,7-difluoro-1H-indol-2-yl)methanone

C13H12BrF2N3O2 — CID 139371754

IUPAC[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-(5-bromo-6,7-difluoro-1H-indol-2-yl)methanone
SMILESN[C@H]1CN(C(=O)c2cc3cc(Br)c(F)c(F)c3[nH]2)C[C@@H]1O
InChIInChI=1S/C13H12BrF2N3O2/c14-6-1-5-2-8(18-12(5)11(16)10(6)15)13(21)19-3-7(17)9(20)4-19/h1-2,7,9,18,20H,3-4,17H2/t7-,9-/m0/s1
InChIKeyFCPWLKKXNNJEIT-CBAPKCEASA-N
MW360.16 g/mol
LogP1.35
Rot. Bonds1

About [(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-(5-bromo-6,7-difluoro-1H-indol-2-yl)methanone

[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-(5-bromo-6,7-difluoro-1H-indol-2-yl)methanone (PubChem CID 139371754) has the molecular formula C13H12BrF2N3O2 and a molecular weight of 360.16 g/mol. Its IUPAC name is [(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-(5-bromo-6,7-difluoro-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-(5-bromo-6,7-difluoro-1H-indol-2-yl)methanone
PubChem CID139371754
Molecular FormulaC13H12BrF2N3O2
Molecular Weight360.16 g/mol
Exact Mass359.01
IUPAC Name[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-(5-bromo-6,7-difluoro-1H-indol-2-yl)methanone
SMILESN[C@H]1CN(C(=O)c2cc3cc(Br)c(F)c(F)c3[nH]2)C[C@@H]1O
InChIInChI=1S/C13H12BrF2N3O2/c14-6-1-5-2-8(18-12(5)11(16)10(6)15)13(21)19-3-7(17)9(20)4-19/h1-2,7,9,18,20H,3-4,17H2/t7-,9-/m0/s1
InChIKeyFCPWLKKXNNJEIT-CBAPKCEASA-N
XLogP1.35
TPSA82.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.16
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-(5-bromo-6,7-difluoro-1H-indol-2-yl)methanone?
The IUPAC name of [(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-(5-bromo-6,7-difluoro-1H-indol-2-yl)methanone (CID 139371754) is [(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-(5-bromo-6,7-difluoro-1H-indol-2-yl)methanone.
What is the SMILES notation for [(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-(5-bromo-6,7-difluoro-1H-indol-2-yl)methanone?
The canonical SMILES for [(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-(5-bromo-6,7-difluoro-1H-indol-2-yl)methanone is N[C@H]1CN(C(=O)c2cc3cc(Br)c(F)c(F)c3[nH]2)C[C@@H]1O.
What is the InChIKey of [(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-(5-bromo-6,7-difluoro-1H-indol-2-yl)methanone?
The InChIKey is FCPWLKKXNNJEIT-CBAPKCEASA-N. The full InChI is InChI=1S/C13H12BrF2N3O2/c14-6-1-5-2-8(18-12(5)11(16)10(6)15)13(21)19-3-7(17)9(20)4-19/h1-2,7,9,18,20H,3-4,17H2/t7-,9-/m0/s1.
What are the key properties of [(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-(5-bromo-6,7-difluoro-1H-indol-2-yl)methanone?
[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-(5-bromo-6,7-difluoro-1H-indol-2-yl)methanone has a molecular weight of 360.16 g/mol, XLogP of 1.35, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-(5-bromo-6,7-difluoro-1H-indol-2-yl)methanone is sourced from PubChem (CID 139371754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).