2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)-1-hydroxybutyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decan-5-ol

C23H31ClN2O3 — CID 126592515

IUPAC2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)-1-hydroxybutyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decan-5-ol
SMILESCOc1ccc2[nH]cc(C(C)CC(O)N3C4CC5(C)CC3CC(O)(C4)C5)c2c1Cl
InChIInChI=1S/C23H31ClN2O3/c1-13(16-11-25-17-4-5-18(29-3)21(24)20(16)17)6-19(27)26-14-7-22(2)8-15(26)10-23(28,9-14)12-22/h4-5,11,13-15,19,25,27-28H,6-10,12H2,1-3H3
InChIKeyQZSLEKRRRZDXDG-UHFFFAOYSA-N
MW418.97 g/mol
LogP4.41
Rot. Bonds5

About 2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)-1-hydroxybutyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decan-5-ol

2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)-1-hydroxybutyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decan-5-ol (PubChem CID 126592515) has the molecular formula C23H31ClN2O3 and a molecular weight of 418.97 g/mol. Its IUPAC name is 2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)-1-hydroxybutyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decan-5-ol.

Molecular Properties

Compound Name2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)-1-hydroxybutyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decan-5-ol
PubChem CID126592515
Molecular FormulaC23H31ClN2O3
Molecular Weight418.97 g/mol
Exact Mass418.20
IUPAC Name2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)-1-hydroxybutyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decan-5-ol
SMILESCOc1ccc2[nH]cc(C(C)CC(O)N3C4CC5(C)CC3CC(O)(C4)C5)c2c1Cl
InChIInChI=1S/C23H31ClN2O3/c1-13(16-11-25-17-4-5-18(29-3)21(24)20(16)17)6-19(27)26-14-7-22(2)8-15(26)10-23(28,9-14)12-22/h4-5,11,13-15,19,25,27-28H,6-10,12H2,1-3H3
InChIKeyQZSLEKRRRZDXDG-UHFFFAOYSA-N
XLogP4.41
TPSA68.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.97
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)-1-hydroxybutyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decan-5-ol?
The IUPAC name of 2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)-1-hydroxybutyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decan-5-ol (CID 126592515) is 2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)-1-hydroxybutyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decan-5-ol.
What is the SMILES notation for 2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)-1-hydroxybutyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decan-5-ol?
The canonical SMILES for 2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)-1-hydroxybutyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decan-5-ol is COc1ccc2[nH]cc(C(C)CC(O)N3C4CC5(C)CC3CC(O)(C4)C5)c2c1Cl.
What is the InChIKey of 2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)-1-hydroxybutyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decan-5-ol?
The InChIKey is QZSLEKRRRZDXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2O3/c1-13(16-11-25-17-4-5-18(29-3)21(24)20(16)17)6-19(27)26-14-7-22(2)8-15(26)10-23(28,9-14)12-22/h4-5,11,13-15,19,25,27-28H,6-10,12H2,1-3H3.
What are the key properties of 2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)-1-hydroxybutyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decan-5-ol?
2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)-1-hydroxybutyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decan-5-ol has a molecular weight of 418.97 g/mol, XLogP of 4.41, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)-1-hydroxybutyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decan-5-ol is sourced from PubChem (CID 126592515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).