[6-bromo-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(1-cyclopropylazetidin-3-yl)methanone

C22H28BrN3O — CID 71558820

IUPAC[6-bromo-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(1-cyclopropylazetidin-3-yl)methanone
SMILESCC(C)CC1c2[nH]c3ccc(Br)cc3c2CCN1C(=O)C1CN(C2CC2)C1
InChIInChI=1S/C22H28BrN3O/c1-13(2)9-20-21-17(18-10-15(23)3-6-19(18)24-21)7-8-26(20)22(27)14-11-25(12-14)16-4-5-16/h3,6,10,13-14,16,20,24H,4-5,7-9,11-12H2,1-2H3
InChIKeyKNBAPKFMVFVDCQ-UHFFFAOYSA-N
MW430.39 g/mol
LogP4.50
Rot. Bonds4

About [6-bromo-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(1-cyclopropylazetidin-3-yl)methanone

[6-bromo-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(1-cyclopropylazetidin-3-yl)methanone (PubChem CID 71558820) has the molecular formula C22H28BrN3O and a molecular weight of 430.39 g/mol. Its IUPAC name is [6-bromo-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(1-cyclopropylazetidin-3-yl)methanone.

Molecular Properties

Compound Name[6-bromo-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(1-cyclopropylazetidin-3-yl)methanone
PubChem CID71558820
Molecular FormulaC22H28BrN3O
Molecular Weight430.39 g/mol
Exact Mass429.14
IUPAC Name[6-bromo-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(1-cyclopropylazetidin-3-yl)methanone
SMILESCC(C)CC1c2[nH]c3ccc(Br)cc3c2CCN1C(=O)C1CN(C2CC2)C1
InChIInChI=1S/C22H28BrN3O/c1-13(2)9-20-21-17(18-10-15(23)3-6-19(18)24-21)7-8-26(20)22(27)14-11-25(12-14)16-4-5-16/h3,6,10,13-14,16,20,24H,4-5,7-9,11-12H2,1-2H3
InChIKeyKNBAPKFMVFVDCQ-UHFFFAOYSA-N
XLogP4.50
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 [6-bromo-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(1-cyclopropylazetidin-3-yl)methanone?
The IUPAC name of [6-bromo-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(1-cyclopropylazetidin-3-yl)methanone (CID 71558820) is [6-bromo-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(1-cyclopropylazetidin-3-yl)methanone.
What is the SMILES notation for [6-bromo-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(1-cyclopropylazetidin-3-yl)methanone?
The canonical SMILES for [6-bromo-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(1-cyclopropylazetidin-3-yl)methanone is CC(C)CC1c2[nH]c3ccc(Br)cc3c2CCN1C(=O)C1CN(C2CC2)C1.
What is the InChIKey of [6-bromo-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(1-cyclopropylazetidin-3-yl)methanone?
The InChIKey is KNBAPKFMVFVDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN3O/c1-13(2)9-20-21-17(18-10-15(23)3-6-19(18)24-21)7-8-26(20)22(27)14-11-25(12-14)16-4-5-16/h3,6,10,13-14,16,20,24H,4-5,7-9,11-12H2,1-2H3.
What are the key properties of [6-bromo-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(1-cyclopropylazetidin-3-yl)methanone?
[6-bromo-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(1-cyclopropylazetidin-3-yl)methanone has a molecular weight of 430.39 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(1-cyclopropylazetidin-3-yl)methanone is sourced from PubChem (CID 71558820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).