1-(6-chloro-1H-pyrrolo[3,2-c]pyridin-3-yl)-N,N-dimethylmethanamine;hydrate;dihydrochloride

C10H16Cl3N3O — CID 24845726

IUPAC1-(6-chloro-1H-pyrrolo[3,2-c]pyridin-3-yl)-N,N-dimethylmethanamine;hydrate;dihydrochloride
SMILESCN(C)Cc1c[nH]c2cc(Cl)ncc12.Cl.Cl.O
InChIInChI=1S/C10H12ClN3.2ClH.H2O/c1-14(2)6-7-4-12-9-3-10(11)13-5-8(7)9;;;/h3-5,12H,6H2,1-2H3;2*1H;1H2
InChIKeyBJMVFAXQIKPOIB-UHFFFAOYSA-N
MW300.62 g/mol
LogP2.30
Rot. Bonds2

About 1-(6-chloro-1H-pyrrolo[3,2-c]pyridin-3-yl)-N,N-dimethylmethanamine;hydrate;dihydrochloride

1-(6-chloro-1H-pyrrolo[3,2-c]pyridin-3-yl)-N,N-dimethylmethanamine;hydrate;dihydrochloride (PubChem CID 24845726) has the molecular formula C10H16Cl3N3O and a molecular weight of 300.62 g/mol. Its IUPAC name is 1-(6-chloro-1H-pyrrolo[3,2-c]pyridin-3-yl)-N,N-dimethylmethanamine;hydrate;dihydrochloride.

Molecular Properties

Compound Name1-(6-chloro-1H-pyrrolo[3,2-c]pyridin-3-yl)-N,N-dimethylmethanamine;hydrate;dihydrochloride
PubChem CID24845726
Molecular FormulaC10H16Cl3N3O
Molecular Weight300.62 g/mol
Exact Mass299.04
IUPAC Name1-(6-chloro-1H-pyrrolo[3,2-c]pyridin-3-yl)-N,N-dimethylmethanamine;hydrate;dihydrochloride
SMILESCN(C)Cc1c[nH]c2cc(Cl)ncc12.Cl.Cl.O
InChIInChI=1S/C10H12ClN3.2ClH.H2O/c1-14(2)6-7-4-12-9-3-10(11)13-5-8(7)9;;;/h3-5,12H,6H2,1-2H3;2*1H;1H2
InChIKeyBJMVFAXQIKPOIB-UHFFFAOYSA-N
XLogP2.30
TPSA63.42 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.62
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-1H-pyrrolo[3,2-c]pyridin-3-yl)-N,N-dimethylmethanamine;hydrate;dihydrochloride?
The IUPAC name of 1-(6-chloro-1H-pyrrolo[3,2-c]pyridin-3-yl)-N,N-dimethylmethanamine;hydrate;dihydrochloride (CID 24845726) is 1-(6-chloro-1H-pyrrolo[3,2-c]pyridin-3-yl)-N,N-dimethylmethanamine;hydrate;dihydrochloride.
What is the SMILES notation for 1-(6-chloro-1H-pyrrolo[3,2-c]pyridin-3-yl)-N,N-dimethylmethanamine;hydrate;dihydrochloride?
The canonical SMILES for 1-(6-chloro-1H-pyrrolo[3,2-c]pyridin-3-yl)-N,N-dimethylmethanamine;hydrate;dihydrochloride is CN(C)Cc1c[nH]c2cc(Cl)ncc12.Cl.Cl.O.
What is the InChIKey of 1-(6-chloro-1H-pyrrolo[3,2-c]pyridin-3-yl)-N,N-dimethylmethanamine;hydrate;dihydrochloride?
The InChIKey is BJMVFAXQIKPOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3.2ClH.H2O/c1-14(2)6-7-4-12-9-3-10(11)13-5-8(7)9;;;/h3-5,12H,6H2,1-2H3;2*1H;1H2.
What are the key properties of 1-(6-chloro-1H-pyrrolo[3,2-c]pyridin-3-yl)-N,N-dimethylmethanamine;hydrate;dihydrochloride?
1-(6-chloro-1H-pyrrolo[3,2-c]pyridin-3-yl)-N,N-dimethylmethanamine;hydrate;dihydrochloride has a molecular weight of 300.62 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-1H-pyrrolo[3,2-c]pyridin-3-yl)-N,N-dimethylmethanamine;hydrate;dihydrochloride is sourced from PubChem (CID 24845726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).