lithium;(2S)-1-(3-aminopyrrolidin-1-yl)-2-methanidylbutan-1-one;(4,5-dichloro-3a,7a-dihydro-1H-indol-2-yl)methanone

C18H22Cl2LiN3O2-2 — CID 176675828

IUPAClithium;(2S)-1-(3-aminopyrrolidin-1-yl)-2-methanidylbutan-1-one;(4,5-dichloro-3a,7a-dihydro-1H-indol-2-yl)methanone
SMILESO=[C-]C1=CC2C(Cl)=C(Cl)C=CC2N1.[CH2-]C[C@H]([CH2-])C(=O)N1CCC(N)C1.[Li+]
InChIInChI=1S/C9H6Cl2NO.C9H16N2O.Li/c10-7-1-2-8-6(9(7)11)3-5(4-13)12-8;1-3-7(2)9(12)11-5-4-8(10)6-11;/h1-3,6,8,12H;7-8H,1-6,10H2;/q-1;-2;+1/t;7-,8?;/m.0./s1
InChIKeyHUJQLLQHHQEPKM-FYFBANBJSA-N
MW390.24 g/mol
LogP-0.95
Rot. Bonds3

About lithium;(2S)-1-(3-aminopyrrolidin-1-yl)-2-methanidylbutan-1-one;(4,5-dichloro-3a,7a-dihydro-1H-indol-2-yl)methanone

lithium;(2S)-1-(3-aminopyrrolidin-1-yl)-2-methanidylbutan-1-one;(4,5-dichloro-3a,7a-dihydro-1H-indol-2-yl)methanone (PubChem CID 176675828) has the molecular formula C18H22Cl2LiN3O2-2 and a molecular weight of 390.24 g/mol. Its IUPAC name is lithium;(2S)-1-(3-aminopyrrolidin-1-yl)-2-methanidylbutan-1-one;(4,5-dichloro-3a,7a-dihydro-1H-indol-2-yl)methanone.

Molecular Properties

Compound Namelithium;(2S)-1-(3-aminopyrrolidin-1-yl)-2-methanidylbutan-1-one;(4,5-dichloro-3a,7a-dihydro-1H-indol-2-yl)methanone
PubChem CID176675828
Molecular FormulaC18H22Cl2LiN3O2-2
Molecular Weight390.24 g/mol
Exact Mass389.13
IUPAC Namelithium;(2S)-1-(3-aminopyrrolidin-1-yl)-2-methanidylbutan-1-one;(4,5-dichloro-3a,7a-dihydro-1H-indol-2-yl)methanone
SMILESO=[C-]C1=CC2C(Cl)=C(Cl)C=CC2N1.[CH2-]C[C@H]([CH2-])C(=O)N1CCC(N)C1.[Li+]
InChIInChI=1S/C9H6Cl2NO.C9H16N2O.Li/c10-7-1-2-8-6(9(7)11)3-5(4-13)12-8;1-3-7(2)9(12)11-5-4-8(10)6-11;/h1-3,6,8,12H;7-8H,1-6,10H2;/q-1;-2;+1/t;7-,8?;/m.0./s1
InChIKeyHUJQLLQHHQEPKM-FYFBANBJSA-N
XLogP-0.95
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.24
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium;(2S)-1-(3-aminopyrrolidin-1-yl)-2-methanidylbutan-1-one;(4,5-dichloro-3a,7a-dihydro-1H-indol-2-yl)methanone?
The IUPAC name of lithium;(2S)-1-(3-aminopyrrolidin-1-yl)-2-methanidylbutan-1-one;(4,5-dichloro-3a,7a-dihydro-1H-indol-2-yl)methanone (CID 176675828) is lithium;(2S)-1-(3-aminopyrrolidin-1-yl)-2-methanidylbutan-1-one;(4,5-dichloro-3a,7a-dihydro-1H-indol-2-yl)methanone.
What is the SMILES notation for lithium;(2S)-1-(3-aminopyrrolidin-1-yl)-2-methanidylbutan-1-one;(4,5-dichloro-3a,7a-dihydro-1H-indol-2-yl)methanone?
The canonical SMILES for lithium;(2S)-1-(3-aminopyrrolidin-1-yl)-2-methanidylbutan-1-one;(4,5-dichloro-3a,7a-dihydro-1H-indol-2-yl)methanone is O=[C-]C1=CC2C(Cl)=C(Cl)C=CC2N1.[CH2-]C[C@H]([CH2-])C(=O)N1CCC(N)C1.[Li+].
What is the InChIKey of lithium;(2S)-1-(3-aminopyrrolidin-1-yl)-2-methanidylbutan-1-one;(4,5-dichloro-3a,7a-dihydro-1H-indol-2-yl)methanone?
The InChIKey is HUJQLLQHHQEPKM-FYFBANBJSA-N. The full InChI is InChI=1S/C9H6Cl2NO.C9H16N2O.Li/c10-7-1-2-8-6(9(7)11)3-5(4-13)12-8;1-3-7(2)9(12)11-5-4-8(10)6-11;/h1-3,6,8,12H;7-8H,1-6,10H2;/q-1;-2;+1/t;7-,8?;/m.0./s1.
What are the key properties of lithium;(2S)-1-(3-aminopyrrolidin-1-yl)-2-methanidylbutan-1-one;(4,5-dichloro-3a,7a-dihydro-1H-indol-2-yl)methanone?
lithium;(2S)-1-(3-aminopyrrolidin-1-yl)-2-methanidylbutan-1-one;(4,5-dichloro-3a,7a-dihydro-1H-indol-2-yl)methanone has a molecular weight of 390.24 g/mol, XLogP of -0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(2S)-1-(3-aminopyrrolidin-1-yl)-2-methanidylbutan-1-one;(4,5-dichloro-3a,7a-dihydro-1H-indol-2-yl)methanone is sourced from PubChem (CID 176675828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).