1-[[(6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]indole

C21H20Cl2N2 — CID 56662647

IUPAC1-[[(6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]indole
SMILESClc1ccc([C@]23CCNCC2(Cn2ccc4ccccc42)C3)cc1Cl
InChIInChI=1S/C21H20Cl2N2/c22-17-6-5-16(11-18(17)23)21-8-9-24-13-20(21,12-21)14-25-10-7-15-3-1-2-4-19(15)25/h1-7,10-11,24H,8-9,12-14H2/t20?,21-/m1/s1
InChIKeyAJRLLMMPWPRYOM-BPGUCPLFSA-N
MW371.31 g/mol
LogP5.27
Rot. Bonds3

About 1-[[(6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]indole

1-[[(6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]indole (PubChem CID 56662647) has the molecular formula C21H20Cl2N2 and a molecular weight of 371.31 g/mol. Its IUPAC name is 1-[[(6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]indole.

Molecular Properties

Compound Name1-[[(6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]indole
PubChem CID56662647
Molecular FormulaC21H20Cl2N2
Molecular Weight371.31 g/mol
Exact Mass370.10
IUPAC Name1-[[(6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]indole
SMILESClc1ccc([C@]23CCNCC2(Cn2ccc4ccccc42)C3)cc1Cl
InChIInChI=1S/C21H20Cl2N2/c22-17-6-5-16(11-18(17)23)21-8-9-24-13-20(21,12-21)14-25-10-7-15-3-1-2-4-19(15)25/h1-7,10-11,24H,8-9,12-14H2/t20?,21-/m1/s1
InChIKeyAJRLLMMPWPRYOM-BPGUCPLFSA-N
XLogP5.27
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.31
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[(6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]indole?
The IUPAC name of 1-[[(6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]indole (CID 56662647) is 1-[[(6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]indole.
What is the SMILES notation for 1-[[(6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]indole?
The canonical SMILES for 1-[[(6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]indole is Clc1ccc([C@]23CCNCC2(Cn2ccc4ccccc42)C3)cc1Cl.
What is the InChIKey of 1-[[(6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]indole?
The InChIKey is AJRLLMMPWPRYOM-BPGUCPLFSA-N. The full InChI is InChI=1S/C21H20Cl2N2/c22-17-6-5-16(11-18(17)23)21-8-9-24-13-20(21,12-21)14-25-10-7-15-3-1-2-4-19(15)25/h1-7,10-11,24H,8-9,12-14H2/t20?,21-/m1/s1.
What are the key properties of 1-[[(6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]indole?
1-[[(6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]indole has a molecular weight of 371.31 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]indole is sourced from PubChem (CID 56662647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).