1-cyclobutyl-N-[[6-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]-1H-indol-2-yl]methyl]methanamine;hydrochloride

C24H26ClN7 — CID 175791496

IUPAC1-cyclobutyl-N-[[6-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]-1H-indol-2-yl]methyl]methanamine;hydrochloride
SMILESCl.c1cc2cc(-c3cn(Cc4ccc5cc(CNCC6CCC6)[nH]c5c4)nn3)cnc2[nH]1
InChIInChI=1S/C24H25N7.ClH/c1-2-16(3-1)11-25-13-21-10-18-5-4-17(8-22(18)28-21)14-31-15-23(29-30-31)20-9-19-6-7-26-24(19)27-12-20;/h4-10,12,15-16,25,28H,1-3,11,13-14H2,(H,26,27);1H
InChIKeyXLSFZTOSAHXKJB-UHFFFAOYSA-N
MW447.97 g/mol
LogP4.66
Rot. Bonds7

About 1-cyclobutyl-N-[[6-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]-1H-indol-2-yl]methyl]methanamine;hydrochloride

1-cyclobutyl-N-[[6-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]-1H-indol-2-yl]methyl]methanamine;hydrochloride (PubChem CID 175791496) has the molecular formula C24H26ClN7 and a molecular weight of 447.97 g/mol. Its IUPAC name is 1-cyclobutyl-N-[[6-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]-1H-indol-2-yl]methyl]methanamine;hydrochloride.

Molecular Properties

Compound Name1-cyclobutyl-N-[[6-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]-1H-indol-2-yl]methyl]methanamine;hydrochloride
PubChem CID175791496
Molecular FormulaC24H26ClN7
Molecular Weight447.97 g/mol
Exact Mass447.19
IUPAC Name1-cyclobutyl-N-[[6-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]-1H-indol-2-yl]methyl]methanamine;hydrochloride
SMILESCl.c1cc2cc(-c3cn(Cc4ccc5cc(CNCC6CCC6)[nH]c5c4)nn3)cnc2[nH]1
InChIInChI=1S/C24H25N7.ClH/c1-2-16(3-1)11-25-13-21-10-18-5-4-17(8-22(18)28-21)14-31-15-23(29-30-31)20-9-19-6-7-26-24(19)27-12-20;/h4-10,12,15-16,25,28H,1-3,11,13-14H2,(H,26,27);1H
InChIKeyXLSFZTOSAHXKJB-UHFFFAOYSA-N
XLogP4.66
TPSA87.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-cyclobutyl-N-[[6-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]-1H-indol-2-yl]methyl]methanamine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-N-[[6-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]-1H-indol-2-yl]methyl]methanamine;hydrochloride?
The IUPAC name of 1-cyclobutyl-N-[[6-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]-1H-indol-2-yl]methyl]methanamine;hydrochloride (CID 175791496) is 1-cyclobutyl-N-[[6-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]-1H-indol-2-yl]methyl]methanamine;hydrochloride.
What is the SMILES notation for 1-cyclobutyl-N-[[6-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]-1H-indol-2-yl]methyl]methanamine;hydrochloride?
The canonical SMILES for 1-cyclobutyl-N-[[6-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]-1H-indol-2-yl]methyl]methanamine;hydrochloride is Cl.c1cc2cc(-c3cn(Cc4ccc5cc(CNCC6CCC6)[nH]c5c4)nn3)cnc2[nH]1.
What is the InChIKey of 1-cyclobutyl-N-[[6-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]-1H-indol-2-yl]methyl]methanamine;hydrochloride?
The InChIKey is XLSFZTOSAHXKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7.ClH/c1-2-16(3-1)11-25-13-21-10-18-5-4-17(8-22(18)28-21)14-31-15-23(29-30-31)20-9-19-6-7-26-24(19)27-12-20;/h4-10,12,15-16,25,28H,1-3,11,13-14H2,(H,26,27);1H.
What are the key properties of 1-cyclobutyl-N-[[6-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]-1H-indol-2-yl]methyl]methanamine;hydrochloride?
1-cyclobutyl-N-[[6-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]-1H-indol-2-yl]methyl]methanamine;hydrochloride has a molecular weight of 447.97 g/mol, XLogP of 4.66, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-N-[[6-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]-1H-indol-2-yl]methyl]methanamine;hydrochloride is sourced from PubChem (CID 175791496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).