5,6-dichloro-N-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-1-propan-2-ylbenzimidazol-2-amine

C17H14Cl3N5 — CID 167428587

IUPAC5,6-dichloro-N-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-1-propan-2-ylbenzimidazol-2-amine
SMILESCC(C)n1c(Nc2c[nH]c3ccc(Cl)nc23)nc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C17H14Cl3N5/c1-8(2)25-14-6-10(19)9(18)5-12(14)22-17(25)23-13-7-21-11-3-4-15(20)24-16(11)13/h3-8,21H,1-2H3,(H,22,23)
InChIKeyIPZRZMPALZSMPH-UHFFFAOYSA-N
MW394.69 g/mol
LogP6.20
Rot. Bonds3

About 5,6-dichloro-N-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-1-propan-2-ylbenzimidazol-2-amine

5,6-dichloro-N-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-1-propan-2-ylbenzimidazol-2-amine (PubChem CID 167428587) has the molecular formula C17H14Cl3N5 and a molecular weight of 394.69 g/mol. Its IUPAC name is 5,6-dichloro-N-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-1-propan-2-ylbenzimidazol-2-amine.

Molecular Properties

Compound Name5,6-dichloro-N-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-1-propan-2-ylbenzimidazol-2-amine
PubChem CID167428587
Molecular FormulaC17H14Cl3N5
Molecular Weight394.69 g/mol
Exact Mass393.03
IUPAC Name5,6-dichloro-N-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-1-propan-2-ylbenzimidazol-2-amine
SMILESCC(C)n1c(Nc2c[nH]c3ccc(Cl)nc23)nc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C17H14Cl3N5/c1-8(2)25-14-6-10(19)9(18)5-12(14)22-17(25)23-13-7-21-11-3-4-15(20)24-16(11)13/h3-8,21H,1-2H3,(H,22,23)
InChIKeyIPZRZMPALZSMPH-UHFFFAOYSA-N
XLogP6.20
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.69
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5,6-dichloro-N-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-1-propan-2-ylbenzimidazol-2-amine?
The IUPAC name of 5,6-dichloro-N-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-1-propan-2-ylbenzimidazol-2-amine (CID 167428587) is 5,6-dichloro-N-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-1-propan-2-ylbenzimidazol-2-amine.
What is the SMILES notation for 5,6-dichloro-N-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-1-propan-2-ylbenzimidazol-2-amine?
The canonical SMILES for 5,6-dichloro-N-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-1-propan-2-ylbenzimidazol-2-amine is CC(C)n1c(Nc2c[nH]c3ccc(Cl)nc23)nc2cc(Cl)c(Cl)cc21.
What is the InChIKey of 5,6-dichloro-N-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-1-propan-2-ylbenzimidazol-2-amine?
The InChIKey is IPZRZMPALZSMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl3N5/c1-8(2)25-14-6-10(19)9(18)5-12(14)22-17(25)23-13-7-21-11-3-4-15(20)24-16(11)13/h3-8,21H,1-2H3,(H,22,23).
What are the key properties of 5,6-dichloro-N-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-1-propan-2-ylbenzimidazol-2-amine?
5,6-dichloro-N-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-1-propan-2-ylbenzimidazol-2-amine has a molecular weight of 394.69 g/mol, XLogP of 6.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-N-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-1-propan-2-ylbenzimidazol-2-amine is sourced from PubChem (CID 167428587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).