(5-chloro-6,7-difluoro-1H-indol-2-yl)-[(3S,4S)-3,4-diaminopyrrolidin-1-yl]methanone

C13H13ClF2N4O — CID 139371670

IUPAC(5-chloro-6,7-difluoro-1H-indol-2-yl)-[(3S,4S)-3,4-diaminopyrrolidin-1-yl]methanone
SMILESN[C@H]1CN(C(=O)c2cc3cc(Cl)c(F)c(F)c3[nH]2)C[C@@H]1N
InChIInChI=1S/C13H13ClF2N4O/c14-6-1-5-2-9(19-12(5)11(16)10(6)15)13(21)20-3-7(17)8(18)4-20/h1-2,7-8,19H,3-4,17-18H2/t7-,8-/m0/s1
InChIKeySTOGVUJSZYDCER-YUMQZZPRSA-N
MW314.72 g/mol
LogP1.21
Rot. Bonds1

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

(5-chloro-6,7-difluoro-1H-indol-2-yl)-[(3S,4S)-3,4-diaminopyrrolidin-1-yl]methanone (PubChem CID 139371670) has the molecular formula C13H13ClF2N4O and a molecular weight of 314.72 g/mol. Its IUPAC name is (5-chloro-6,7-difluoro-1H-indol-2-yl)-[(3S,4S)-3,4-diaminopyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-6,7-difluoro-1H-indol-2-yl)-[(3S,4S)-3,4-diaminopyrrolidin-1-yl]methanone
PubChem CID139371670
Molecular FormulaC13H13ClF2N4O
Molecular Weight314.72 g/mol
Exact Mass314.07
IUPAC Name(5-chloro-6,7-difluoro-1H-indol-2-yl)-[(3S,4S)-3,4-diaminopyrrolidin-1-yl]methanone
SMILESN[C@H]1CN(C(=O)c2cc3cc(Cl)c(F)c(F)c3[nH]2)C[C@@H]1N
InChIInChI=1S/C13H13ClF2N4O/c14-6-1-5-2-9(19-12(5)11(16)10(6)15)13(21)20-3-7(17)8(18)4-20/h1-2,7-8,19H,3-4,17-18H2/t7-,8-/m0/s1
InChIKeySTOGVUJSZYDCER-YUMQZZPRSA-N
XLogP1.21
TPSA88.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.72
LogP ≤ 51.21
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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Related Compounds

2-azaspiro[3.4]octan-2-yl-(5-chloro-6,7-difluoro-1H-indol-2-yl)methanone
CID 157202078
(3-aminopyrrolidin-1-yl)-(5-chloro-7-fluoro-1H-indol-2-yl)methanone
CID 139371790
[(3R,4R)-3,4-diaminopyrrolidin-1-yl]-(7-fluoro-4-methyl-1H-indol-2-yl)methanone
CID 166251917
5-chloro-6,7-difluoro-N-[(2R,3R)-2-methylazetidin-3-yl]-1H-indole-2-carboxamide
CID 139371650
[(3R,4R)-3,4-diaminopyrrolidin-1-yl]-(6-fluoro-4-methyl-1H-indol-2-yl)methanone
CID 155954106
[(3R)-3-aminopyrrolidin-1-yl]-(5,6-dichloro-1H-indol-2-yl)methanone
CID 139371774
(5-chloro-7-methyl-1H-indol-2-yl)-[3-(methylamino)azetidin-1-yl]methanone
CID 66573462
[1-(5-chloro-7-fluoro-1H-indole-2-carbonyl)pyrrolidin-3-yl]carbamic acid
CID 139371705
(3-aminoazetidin-1-yl)-(1H-indol-2-yl)methanone
CID 65244567
[(3S)-3-aminopyrrolidin-1-yl]-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]methanone
CID 121433323
(7-fluoro-6-propan-2-yl-1H-indol-2-yl)-pyrrolidin-1-ylmethanone
CID 176934102
(5-chloro-7-methyl-1H-indol-2-yl)-[(3R)-3-(methylamino)pyrrolidin-1-yl]methanone
CID 70684084

Frequently Asked Questions

What is the IUPAC name of (5-chloro-6,7-difluoro-1H-indol-2-yl)-[(3S,4S)-3,4-diaminopyrrolidin-1-yl]methanone?
The IUPAC name of (5-chloro-6,7-difluoro-1H-indol-2-yl)-[(3S,4S)-3,4-diaminopyrrolidin-1-yl]methanone (CID 139371670) is (5-chloro-6,7-difluoro-1H-indol-2-yl)-[(3S,4S)-3,4-diaminopyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-6,7-difluoro-1H-indol-2-yl)-[(3S,4S)-3,4-diaminopyrrolidin-1-yl]methanone?
The canonical SMILES for (5-chloro-6,7-difluoro-1H-indol-2-yl)-[(3S,4S)-3,4-diaminopyrrolidin-1-yl]methanone is N[C@H]1CN(C(=O)c2cc3cc(Cl)c(F)c(F)c3[nH]2)C[C@@H]1N.
What is the InChIKey of (5-chloro-6,7-difluoro-1H-indol-2-yl)-[(3S,4S)-3,4-diaminopyrrolidin-1-yl]methanone?
The InChIKey is STOGVUJSZYDCER-YUMQZZPRSA-N. The full InChI is InChI=1S/C13H13ClF2N4O/c14-6-1-5-2-9(19-12(5)11(16)10(6)15)13(21)20-3-7(17)8(18)4-20/h1-2,7-8,19H,3-4,17-18H2/t7-,8-/m0/s1.
What are the key properties of (5-chloro-6,7-difluoro-1H-indol-2-yl)-[(3S,4S)-3,4-diaminopyrrolidin-1-yl]methanone?
(5-chloro-6,7-difluoro-1H-indol-2-yl)-[(3S,4S)-3,4-diaminopyrrolidin-1-yl]methanone has a molecular weight of 314.72 g/mol, XLogP of 1.21, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-6,7-difluoro-1H-indol-2-yl)-[(3S,4S)-3,4-diaminopyrrolidin-1-yl]methanone is sourced from PubChem (CID 139371670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).