(2S)-1-[3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-3-(1H-indol-4-yloxy)propan-2-ol

C24H24Cl2N2O2 — CID 11464917

IUPAC(2S)-1-[3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-3-(1H-indol-4-yloxy)propan-2-ol
SMILESO[C@H](COc1cccc2[nH]ccc12)CN1C2C=C(c3ccc(Cl)c(Cl)c3)CC1CC2
InChIInChI=1S/C24H24Cl2N2O2/c25-21-7-4-15(12-22(21)26)16-10-17-5-6-18(11-16)28(17)13-19(29)14-30-24-3-1-2-23-20(24)8-9-27-23/h1-4,7-10,12,17-19,27,29H,5-6,11,13-14H2/t17?,18?,19-/m0/s1
InChIKeyWLOPEEYIESUMLB-ACBHZAAOSA-N
MW443.37 g/mol
LogP5.53
Rot. Bonds6

About (2S)-1-[3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-3-(1H-indol-4-yloxy)propan-2-ol

(2S)-1-[3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-3-(1H-indol-4-yloxy)propan-2-ol (PubChem CID 11464917) has the molecular formula C24H24Cl2N2O2 and a molecular weight of 443.37 g/mol. Its IUPAC name is (2S)-1-[3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-3-(1H-indol-4-yloxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-3-(1H-indol-4-yloxy)propan-2-ol
PubChem CID11464917
Molecular FormulaC24H24Cl2N2O2
Molecular Weight443.37 g/mol
Exact Mass442.12
IUPAC Name(2S)-1-[3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-3-(1H-indol-4-yloxy)propan-2-ol
SMILESO[C@H](COc1cccc2[nH]ccc12)CN1C2C=C(c3ccc(Cl)c(Cl)c3)CC1CC2
InChIInChI=1S/C24H24Cl2N2O2/c25-21-7-4-15(12-22(21)26)16-10-17-5-6-18(11-16)28(17)13-19(29)14-30-24-3-1-2-23-20(24)8-9-27-23/h1-4,7-10,12,17-19,27,29H,5-6,11,13-14H2/t17?,18?,19-/m0/s1
InChIKeyWLOPEEYIESUMLB-ACBHZAAOSA-N
XLogP5.53
TPSA48.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.37
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-3-(1H-indol-4-yloxy)propan-2-ol?
The IUPAC name of (2S)-1-[3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-3-(1H-indol-4-yloxy)propan-2-ol (CID 11464917) is (2S)-1-[3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-3-(1H-indol-4-yloxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-3-(1H-indol-4-yloxy)propan-2-ol?
The canonical SMILES for (2S)-1-[3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-3-(1H-indol-4-yloxy)propan-2-ol is O[C@H](COc1cccc2[nH]ccc12)CN1C2C=C(c3ccc(Cl)c(Cl)c3)CC1CC2.
What is the InChIKey of (2S)-1-[3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-3-(1H-indol-4-yloxy)propan-2-ol?
The InChIKey is WLOPEEYIESUMLB-ACBHZAAOSA-N. The full InChI is InChI=1S/C24H24Cl2N2O2/c25-21-7-4-15(12-22(21)26)16-10-17-5-6-18(11-16)28(17)13-19(29)14-30-24-3-1-2-23-20(24)8-9-27-23/h1-4,7-10,12,17-19,27,29H,5-6,11,13-14H2/t17?,18?,19-/m0/s1.
What are the key properties of (2S)-1-[3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-3-(1H-indol-4-yloxy)propan-2-ol?
(2S)-1-[3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-3-(1H-indol-4-yloxy)propan-2-ol has a molecular weight of 443.37 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-3-(1H-indol-4-yloxy)propan-2-ol is sourced from PubChem (CID 11464917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).