[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone

C17H21N5O3 — CID 118794359

IUPAC[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone
SMILESCO[C@@]12CC[C@H](O)C[C@@H]1N(C(=O)c1ccc(-n3cnnn3)cc1)CC2
InChIInChI=1S/C17H21N5O3/c1-25-17-7-6-14(23)10-15(17)21(9-8-17)16(24)12-2-4-13(5-3-12)22-11-18-19-20-22/h2-5,11,14-15,23H,6-10H2,1H3/t14-,15-,17+/m0/s1
InChIKeyHHFOQDIRENDEAU-YQQAZPJKSA-N
MW343.39 g/mol
LogP0.81
Rot. Bonds3

About [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone

[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone (PubChem CID 118794359) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone
PubChem CID118794359
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone
SMILESCO[C@@]12CC[C@H](O)C[C@@H]1N(C(=O)c1ccc(-n3cnnn3)cc1)CC2
InChIInChI=1S/C17H21N5O3/c1-25-17-7-6-14(23)10-15(17)21(9-8-17)16(24)12-2-4-13(5-3-12)22-11-18-19-20-22/h2-5,11,14-15,23H,6-10H2,1H3/t14-,15-,17+/m0/s1
InChIKeyHHFOQDIRENDEAU-YQQAZPJKSA-N
XLogP0.81
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone with MolForge

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Related Compounds

[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 119073942
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone
CID 28934963
[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-piperidin-4-yl-2-pyridinyl)methanone
CID 118775360
3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
CID 118778143
[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-butoxyphenyl)methanone
CID 118762943
[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(5-thiophen-2-yl-1H-pyrazol-4-yl)methanone
CID 118776041
(2-methylpiperazin-1-yl)-[4-(tetrazol-1-yl)phenyl]methanone
CID 62673813
[(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 119067303
[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone
CID 118766568
azocan-1-yl-[4-(tetrazol-1-yl)phenyl]methanone
CID 47006518
(4-methylsulfonylpiperazin-1-yl)-[4-(tetrazol-1-yl)phenyl]methanone
CID 28935289
[(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-[4-(tetrazol-1-yl)phenyl]methanone
CID 164696932

Frequently Asked Questions

What is the IUPAC name of [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone?
The IUPAC name of [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone (CID 118794359) is [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone.
What is the SMILES notation for [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone?
The canonical SMILES for [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone is CO[C@@]12CC[C@H](O)C[C@@H]1N(C(=O)c1ccc(-n3cnnn3)cc1)CC2.
What is the InChIKey of [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone?
The InChIKey is HHFOQDIRENDEAU-YQQAZPJKSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-25-17-7-6-14(23)10-15(17)21(9-8-17)16(24)12-2-4-13(5-3-12)22-11-18-19-20-22/h2-5,11,14-15,23H,6-10H2,1H3/t14-,15-,17+/m0/s1.
What are the key properties of [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone?
[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone has a molecular weight of 343.39 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone is sourced from PubChem (CID 118794359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).