1-[(1S)-1-[4-(3-azabicyclo[3.1.0]hexan-3-yl)phenyl]ethyl]-4-prop-1-ynylindazole

C23H23N3 — CID 175834064

IUPAC1-[(1S)-1-[4-(3-azabicyclo[3.1.0]hexan-3-yl)phenyl]ethyl]-4-prop-1-ynylindazole
SMILESCC#Cc1cccc2c1cnn2[C@@H](C)c1ccc(N2CC3CC3C2)cc1
InChIInChI=1S/C23H23N3/c1-3-5-18-6-4-7-23-22(18)13-24-26(23)16(2)17-8-10-21(11-9-17)25-14-19-12-20(19)15-25/h4,6-11,13,16,19-20H,12,14-15H2,1-2H3/t16-,19?,20?/m0/s1
InChIKeyQMJUXAJNTIZGDE-DZIBYMRMSA-N
MW341.46 g/mol
LogP4.47
Rot. Bonds3

About 1-[(1S)-1-[4-(3-azabicyclo[3.1.0]hexan-3-yl)phenyl]ethyl]-4-prop-1-ynylindazole

1-[(1S)-1-[4-(3-azabicyclo[3.1.0]hexan-3-yl)phenyl]ethyl]-4-prop-1-ynylindazole (PubChem CID 175834064) has the molecular formula C23H23N3 and a molecular weight of 341.46 g/mol. Its IUPAC name is 1-[(1S)-1-[4-(3-azabicyclo[3.1.0]hexan-3-yl)phenyl]ethyl]-4-prop-1-ynylindazole.

Molecular Properties

Compound Name1-[(1S)-1-[4-(3-azabicyclo[3.1.0]hexan-3-yl)phenyl]ethyl]-4-prop-1-ynylindazole
PubChem CID175834064
Molecular FormulaC23H23N3
Molecular Weight341.46 g/mol
Exact Mass341.19
IUPAC Name1-[(1S)-1-[4-(3-azabicyclo[3.1.0]hexan-3-yl)phenyl]ethyl]-4-prop-1-ynylindazole
SMILESCC#Cc1cccc2c1cnn2[C@@H](C)c1ccc(N2CC3CC3C2)cc1
InChIInChI=1S/C23H23N3/c1-3-5-18-6-4-7-23-22(18)13-24-26(23)16(2)17-8-10-21(11-9-17)25-14-19-12-20(19)15-25/h4,6-11,13,16,19-20H,12,14-15H2,1-2H3/t16-,19?,20?/m0/s1
InChIKeyQMJUXAJNTIZGDE-DZIBYMRMSA-N
XLogP4.47
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[4-(3-azabicyclo[3.1.0]hexan-3-yl)phenyl]ethyl]-4-prop-1-ynylindazole?
The IUPAC name of 1-[(1S)-1-[4-(3-azabicyclo[3.1.0]hexan-3-yl)phenyl]ethyl]-4-prop-1-ynylindazole (CID 175834064) is 1-[(1S)-1-[4-(3-azabicyclo[3.1.0]hexan-3-yl)phenyl]ethyl]-4-prop-1-ynylindazole.
What is the SMILES notation for 1-[(1S)-1-[4-(3-azabicyclo[3.1.0]hexan-3-yl)phenyl]ethyl]-4-prop-1-ynylindazole?
The canonical SMILES for 1-[(1S)-1-[4-(3-azabicyclo[3.1.0]hexan-3-yl)phenyl]ethyl]-4-prop-1-ynylindazole is CC#Cc1cccc2c1cnn2[C@@H](C)c1ccc(N2CC3CC3C2)cc1.
What is the InChIKey of 1-[(1S)-1-[4-(3-azabicyclo[3.1.0]hexan-3-yl)phenyl]ethyl]-4-prop-1-ynylindazole?
The InChIKey is QMJUXAJNTIZGDE-DZIBYMRMSA-N. The full InChI is InChI=1S/C23H23N3/c1-3-5-18-6-4-7-23-22(18)13-24-26(23)16(2)17-8-10-21(11-9-17)25-14-19-12-20(19)15-25/h4,6-11,13,16,19-20H,12,14-15H2,1-2H3/t16-,19?,20?/m0/s1.
What are the key properties of 1-[(1S)-1-[4-(3-azabicyclo[3.1.0]hexan-3-yl)phenyl]ethyl]-4-prop-1-ynylindazole?
1-[(1S)-1-[4-(3-azabicyclo[3.1.0]hexan-3-yl)phenyl]ethyl]-4-prop-1-ynylindazole has a molecular weight of 341.46 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[4-(3-azabicyclo[3.1.0]hexan-3-yl)phenyl]ethyl]-4-prop-1-ynylindazole is sourced from PubChem (CID 175834064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).