[4-methoxy-3-(tetrazol-1-yl)phenyl]-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methanone

C18H23N5O2 — CID 75501443

IUPAC[4-methoxy-3-(tetrazol-1-yl)phenyl]-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methanone
SMILESCOc1ccc(C(=O)N2C(C)CC3CCCCC32)cc1-n1cnnn1
InChIInChI=1S/C18H23N5O2/c1-12-9-13-5-3-4-6-15(13)23(12)18(24)14-7-8-17(25-2)16(10-14)22-11-19-20-21-22/h7-8,10-13,15H,3-6,9H2,1-2H3
InChIKeyCAHOCCGSJVJIQW-UHFFFAOYSA-N
MW341.42 g/mol
LogP2.46
Rot. Bonds3

About [4-methoxy-3-(tetrazol-1-yl)phenyl]-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methanone

[4-methoxy-3-(tetrazol-1-yl)phenyl]-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methanone (PubChem CID 75501443) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is [4-methoxy-3-(tetrazol-1-yl)phenyl]-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methanone.

Molecular Properties

Compound Name[4-methoxy-3-(tetrazol-1-yl)phenyl]-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methanone
PubChem CID75501443
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name[4-methoxy-3-(tetrazol-1-yl)phenyl]-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methanone
SMILESCOc1ccc(C(=O)N2C(C)CC3CCCCC32)cc1-n1cnnn1
InChIInChI=1S/C18H23N5O2/c1-12-9-13-5-3-4-6-15(13)23(12)18(24)14-7-8-17(25-2)16(10-14)22-11-19-20-21-22/h7-8,10-13,15H,3-6,9H2,1-2H3
InChIKeyCAHOCCGSJVJIQW-UHFFFAOYSA-N
XLogP2.46
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-methoxy-3-(tetrazol-1-yl)phenyl]-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methanone?
The IUPAC name of [4-methoxy-3-(tetrazol-1-yl)phenyl]-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methanone (CID 75501443) is [4-methoxy-3-(tetrazol-1-yl)phenyl]-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methanone.
What is the SMILES notation for [4-methoxy-3-(tetrazol-1-yl)phenyl]-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methanone?
The canonical SMILES for [4-methoxy-3-(tetrazol-1-yl)phenyl]-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methanone is COc1ccc(C(=O)N2C(C)CC3CCCCC32)cc1-n1cnnn1.
What is the InChIKey of [4-methoxy-3-(tetrazol-1-yl)phenyl]-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methanone?
The InChIKey is CAHOCCGSJVJIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-12-9-13-5-3-4-6-15(13)23(12)18(24)14-7-8-17(25-2)16(10-14)22-11-19-20-21-22/h7-8,10-13,15H,3-6,9H2,1-2H3.
What are the key properties of [4-methoxy-3-(tetrazol-1-yl)phenyl]-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methanone?
[4-methoxy-3-(tetrazol-1-yl)phenyl]-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methanone has a molecular weight of 341.42 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-3-(tetrazol-1-yl)phenyl]-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methanone is sourced from PubChem (CID 75501443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).