2-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-8-methyl-2-azatricyclo[4.3.1.13,8]undecan-2-yl)propan-1-one

C23H29ClN2O3 — CID 129115346

IUPAC2-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-8-methyl-2-azatricyclo[4.3.1.13,8]undecan-2-yl)propan-1-one
SMILESCOc1ccc2[nH]cc(C(C)C(=O)N3C4CC(O)C5CC3CC(C)(C5)C4)c2c1Cl
InChIInChI=1S/C23H29ClN2O3/c1-12(16-11-25-17-4-5-19(29-3)21(24)20(16)17)22(28)26-14-6-13-8-23(2,9-14)10-15(26)7-18(13)27/h4-5,11-15,18,25,27H,6-10H2,1-3H3
InChIKeyBXIGMHTWSKEHFD-UHFFFAOYSA-N
MW416.95 g/mol
LogP4.47
Rot. Bonds3

About 2-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-8-methyl-2-azatricyclo[4.3.1.13,8]undecan-2-yl)propan-1-one

2-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-8-methyl-2-azatricyclo[4.3.1.13,8]undecan-2-yl)propan-1-one (PubChem CID 129115346) has the molecular formula C23H29ClN2O3 and a molecular weight of 416.95 g/mol. Its IUPAC name is 2-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-8-methyl-2-azatricyclo[4.3.1.13,8]undecan-2-yl)propan-1-one.

Molecular Properties

Compound Name2-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-8-methyl-2-azatricyclo[4.3.1.13,8]undecan-2-yl)propan-1-one
PubChem CID129115346
Molecular FormulaC23H29ClN2O3
Molecular Weight416.95 g/mol
Exact Mass416.19
IUPAC Name2-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-8-methyl-2-azatricyclo[4.3.1.13,8]undecan-2-yl)propan-1-one
SMILESCOc1ccc2[nH]cc(C(C)C(=O)N3C4CC(O)C5CC3CC(C)(C5)C4)c2c1Cl
InChIInChI=1S/C23H29ClN2O3/c1-12(16-11-25-17-4-5-19(29-3)21(24)20(16)17)22(28)26-14-6-13-8-23(2,9-14)10-15(26)7-18(13)27/h4-5,11-15,18,25,27H,6-10H2,1-3H3
InChIKeyBXIGMHTWSKEHFD-UHFFFAOYSA-N
XLogP4.47
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-8-methyl-2-azatricyclo[4.3.1.13,8]undecan-2-yl)propan-1-one?
The IUPAC name of 2-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-8-methyl-2-azatricyclo[4.3.1.13,8]undecan-2-yl)propan-1-one (CID 129115346) is 2-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-8-methyl-2-azatricyclo[4.3.1.13,8]undecan-2-yl)propan-1-one.
What is the SMILES notation for 2-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-8-methyl-2-azatricyclo[4.3.1.13,8]undecan-2-yl)propan-1-one?
The canonical SMILES for 2-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-8-methyl-2-azatricyclo[4.3.1.13,8]undecan-2-yl)propan-1-one is COc1ccc2[nH]cc(C(C)C(=O)N3C4CC(O)C5CC3CC(C)(C5)C4)c2c1Cl.
What is the InChIKey of 2-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-8-methyl-2-azatricyclo[4.3.1.13,8]undecan-2-yl)propan-1-one?
The InChIKey is BXIGMHTWSKEHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O3/c1-12(16-11-25-17-4-5-19(29-3)21(24)20(16)17)22(28)26-14-6-13-8-23(2,9-14)10-15(26)7-18(13)27/h4-5,11-15,18,25,27H,6-10H2,1-3H3.
What are the key properties of 2-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-8-methyl-2-azatricyclo[4.3.1.13,8]undecan-2-yl)propan-1-one?
2-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-8-methyl-2-azatricyclo[4.3.1.13,8]undecan-2-yl)propan-1-one has a molecular weight of 416.95 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-8-methyl-2-azatricyclo[4.3.1.13,8]undecan-2-yl)propan-1-one is sourced from PubChem (CID 129115346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).