(2S)-1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(tetrazol-1-yl)propan-1-one

C15H15BrN6O — CID 125434025

IUPAC(2S)-1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(tetrazol-1-yl)propan-1-one
SMILESC[C@@H](C(=O)N1CCc2[nH]c3c(Br)cccc3c2C1)n1cnnn1
InChIInChI=1S/C15H15BrN6O/c1-9(22-8-17-19-20-22)15(23)21-6-5-13-11(7-21)10-3-2-4-12(16)14(10)18-13/h2-4,8-9,18H,5-7H2,1H3/t9-/m0/s1
InChIKeyFURXUVSQKNXBAM-VIFPVBQESA-N
MW375.23 g/mol
LogP2.06
Rot. Bonds2

About (2S)-1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(tetrazol-1-yl)propan-1-one

(2S)-1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(tetrazol-1-yl)propan-1-one (PubChem CID 125434025) has the molecular formula C15H15BrN6O and a molecular weight of 375.23 g/mol. Its IUPAC name is (2S)-1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(tetrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(tetrazol-1-yl)propan-1-one
PubChem CID125434025
Molecular FormulaC15H15BrN6O
Molecular Weight375.23 g/mol
Exact Mass374.05
IUPAC Name(2S)-1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(tetrazol-1-yl)propan-1-one
SMILESC[C@@H](C(=O)N1CCc2[nH]c3c(Br)cccc3c2C1)n1cnnn1
InChIInChI=1S/C15H15BrN6O/c1-9(22-8-17-19-20-22)15(23)21-6-5-13-11(7-21)10-3-2-4-12(16)14(10)18-13/h2-4,8-9,18H,5-7H2,1H3/t9-/m0/s1
InChIKeyFURXUVSQKNXBAM-VIFPVBQESA-N
XLogP2.06
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.23
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(tetrazol-1-yl)propan-1-one?
The IUPAC name of (2S)-1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(tetrazol-1-yl)propan-1-one (CID 125434025) is (2S)-1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(tetrazol-1-yl)propan-1-one.
What is the SMILES notation for (2S)-1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(tetrazol-1-yl)propan-1-one?
The canonical SMILES for (2S)-1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(tetrazol-1-yl)propan-1-one is C[C@@H](C(=O)N1CCc2[nH]c3c(Br)cccc3c2C1)n1cnnn1.
What is the InChIKey of (2S)-1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(tetrazol-1-yl)propan-1-one?
The InChIKey is FURXUVSQKNXBAM-VIFPVBQESA-N. The full InChI is InChI=1S/C15H15BrN6O/c1-9(22-8-17-19-20-22)15(23)21-6-5-13-11(7-21)10-3-2-4-12(16)14(10)18-13/h2-4,8-9,18H,5-7H2,1H3/t9-/m0/s1.
What are the key properties of (2S)-1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(tetrazol-1-yl)propan-1-one?
(2S)-1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(tetrazol-1-yl)propan-1-one has a molecular weight of 375.23 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(tetrazol-1-yl)propan-1-one is sourced from PubChem (CID 125434025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).