[(3R,4R)-3,4-diaminopyrrolidin-1-yl]-(6-fluoro-4-methyl-1H-indol-2-yl)methanone

C14H17FN4O — CID 155954106

IUPAC[(3R,4R)-3,4-diaminopyrrolidin-1-yl]-(6-fluoro-4-methyl-1H-indol-2-yl)methanone
SMILESCc1cc(F)cc2[nH]c(C(=O)N3C[C@@H](N)[C@H](N)C3)cc12
InChIInChI=1S/C14H17FN4O/c1-7-2-8(15)3-12-9(7)4-13(18-12)14(20)19-5-10(16)11(17)6-19/h2-4,10-11,18H,5-6,16-17H2,1H3/t10-,11-/m1/s1
InChIKeyZSTMFTIOXAINOE-GHMZBOCLSA-N
MW276.31 g/mol
LogP0.73
Rot. Bonds1

About [(3R,4R)-3,4-diaminopyrrolidin-1-yl]-(6-fluoro-4-methyl-1H-indol-2-yl)methanone

[(3R,4R)-3,4-diaminopyrrolidin-1-yl]-(6-fluoro-4-methyl-1H-indol-2-yl)methanone (PubChem CID 155954106) has the molecular formula C14H17FN4O and a molecular weight of 276.31 g/mol. Its IUPAC name is [(3R,4R)-3,4-diaminopyrrolidin-1-yl]-(6-fluoro-4-methyl-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3,4-diaminopyrrolidin-1-yl]-(6-fluoro-4-methyl-1H-indol-2-yl)methanone
PubChem CID155954106
Molecular FormulaC14H17FN4O
Molecular Weight276.31 g/mol
Exact Mass276.14
IUPAC Name[(3R,4R)-3,4-diaminopyrrolidin-1-yl]-(6-fluoro-4-methyl-1H-indol-2-yl)methanone
SMILESCc1cc(F)cc2[nH]c(C(=O)N3C[C@@H](N)[C@H](N)C3)cc12
InChIInChI=1S/C14H17FN4O/c1-7-2-8(15)3-12-9(7)4-13(18-12)14(20)19-5-10(16)11(17)6-19/h2-4,10-11,18H,5-6,16-17H2,1H3/t10-,11-/m1/s1
InChIKeyZSTMFTIOXAINOE-GHMZBOCLSA-N
XLogP0.73
TPSA88.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3,4-diaminopyrrolidin-1-yl]-(6-fluoro-4-methyl-1H-indol-2-yl)methanone?
The IUPAC name of [(3R,4R)-3,4-diaminopyrrolidin-1-yl]-(6-fluoro-4-methyl-1H-indol-2-yl)methanone (CID 155954106) is [(3R,4R)-3,4-diaminopyrrolidin-1-yl]-(6-fluoro-4-methyl-1H-indol-2-yl)methanone.
What is the SMILES notation for [(3R,4R)-3,4-diaminopyrrolidin-1-yl]-(6-fluoro-4-methyl-1H-indol-2-yl)methanone?
The canonical SMILES for [(3R,4R)-3,4-diaminopyrrolidin-1-yl]-(6-fluoro-4-methyl-1H-indol-2-yl)methanone is Cc1cc(F)cc2[nH]c(C(=O)N3C[C@@H](N)[C@H](N)C3)cc12.
What is the InChIKey of [(3R,4R)-3,4-diaminopyrrolidin-1-yl]-(6-fluoro-4-methyl-1H-indol-2-yl)methanone?
The InChIKey is ZSTMFTIOXAINOE-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H17FN4O/c1-7-2-8(15)3-12-9(7)4-13(18-12)14(20)19-5-10(16)11(17)6-19/h2-4,10-11,18H,5-6,16-17H2,1H3/t10-,11-/m1/s1.
What are the key properties of [(3R,4R)-3,4-diaminopyrrolidin-1-yl]-(6-fluoro-4-methyl-1H-indol-2-yl)methanone?
[(3R,4R)-3,4-diaminopyrrolidin-1-yl]-(6-fluoro-4-methyl-1H-indol-2-yl)methanone has a molecular weight of 276.31 g/mol, XLogP of 0.73, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3,4-diaminopyrrolidin-1-yl]-(6-fluoro-4-methyl-1H-indol-2-yl)methanone is sourced from PubChem (CID 155954106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).