1-benzyl-2,3-dimethyl-7-[(4-propan-2-ylphenyl)methoxy]pyrrolo[3,2-b]pyridine;hydrochloride

C26H29ClN2O — CID 68704803

IUPAC1-benzyl-2,3-dimethyl-7-[(4-propan-2-ylphenyl)methoxy]pyrrolo[3,2-b]pyridine;hydrochloride
SMILESCc1c(C)n(Cc2ccccc2)c2c(OCc3ccc(C(C)C)cc3)ccnc12.Cl
InChIInChI=1S/C26H28N2O.ClH/c1-18(2)23-12-10-22(11-13-23)17-29-24-14-15-27-25-19(3)20(4)28(26(24)25)16-21-8-6-5-7-9-21;/h5-15,18H,16-17H2,1-4H3;1H
InChIKeySHNNKEWFVLGFPP-UHFFFAOYSA-N
MW420.98 g/mol
LogP6.83
Rot. Bonds6

About 1-benzyl-2,3-dimethyl-7-[(4-propan-2-ylphenyl)methoxy]pyrrolo[3,2-b]pyridine;hydrochloride

1-benzyl-2,3-dimethyl-7-[(4-propan-2-ylphenyl)methoxy]pyrrolo[3,2-b]pyridine;hydrochloride (PubChem CID 68704803) has the molecular formula C26H29ClN2O and a molecular weight of 420.98 g/mol. Its IUPAC name is 1-benzyl-2,3-dimethyl-7-[(4-propan-2-ylphenyl)methoxy]pyrrolo[3,2-b]pyridine;hydrochloride.

Molecular Properties

Compound Name1-benzyl-2,3-dimethyl-7-[(4-propan-2-ylphenyl)methoxy]pyrrolo[3,2-b]pyridine;hydrochloride
PubChem CID68704803
Molecular FormulaC26H29ClN2O
Molecular Weight420.98 g/mol
Exact Mass420.20
IUPAC Name1-benzyl-2,3-dimethyl-7-[(4-propan-2-ylphenyl)methoxy]pyrrolo[3,2-b]pyridine;hydrochloride
SMILESCc1c(C)n(Cc2ccccc2)c2c(OCc3ccc(C(C)C)cc3)ccnc12.Cl
InChIInChI=1S/C26H28N2O.ClH/c1-18(2)23-12-10-22(11-13-23)17-29-24-14-15-27-25-19(3)20(4)28(26(24)25)16-21-8-6-5-7-9-21;/h5-15,18H,16-17H2,1-4H3;1H
InChIKeySHNNKEWFVLGFPP-UHFFFAOYSA-N
XLogP6.83
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.98
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,3-dimethyl-7-[(4-propan-2-ylphenyl)methoxy]pyrrolo[3,2-b]pyridine;hydrochloride?
The IUPAC name of 1-benzyl-2,3-dimethyl-7-[(4-propan-2-ylphenyl)methoxy]pyrrolo[3,2-b]pyridine;hydrochloride (CID 68704803) is 1-benzyl-2,3-dimethyl-7-[(4-propan-2-ylphenyl)methoxy]pyrrolo[3,2-b]pyridine;hydrochloride.
What is the SMILES notation for 1-benzyl-2,3-dimethyl-7-[(4-propan-2-ylphenyl)methoxy]pyrrolo[3,2-b]pyridine;hydrochloride?
The canonical SMILES for 1-benzyl-2,3-dimethyl-7-[(4-propan-2-ylphenyl)methoxy]pyrrolo[3,2-b]pyridine;hydrochloride is Cc1c(C)n(Cc2ccccc2)c2c(OCc3ccc(C(C)C)cc3)ccnc12.Cl.
What is the InChIKey of 1-benzyl-2,3-dimethyl-7-[(4-propan-2-ylphenyl)methoxy]pyrrolo[3,2-b]pyridine;hydrochloride?
The InChIKey is SHNNKEWFVLGFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O.ClH/c1-18(2)23-12-10-22(11-13-23)17-29-24-14-15-27-25-19(3)20(4)28(26(24)25)16-21-8-6-5-7-9-21;/h5-15,18H,16-17H2,1-4H3;1H.
What are the key properties of 1-benzyl-2,3-dimethyl-7-[(4-propan-2-ylphenyl)methoxy]pyrrolo[3,2-b]pyridine;hydrochloride?
1-benzyl-2,3-dimethyl-7-[(4-propan-2-ylphenyl)methoxy]pyrrolo[3,2-b]pyridine;hydrochloride has a molecular weight of 420.98 g/mol, XLogP of 6.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,3-dimethyl-7-[(4-propan-2-ylphenyl)methoxy]pyrrolo[3,2-b]pyridine;hydrochloride is sourced from PubChem (CID 68704803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).