[(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

C17H21N3O3S — CID 118776041

IUPAC[(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
SMILESCO[C@@]12CC[C@H](O)C[C@@H]1N(C(=O)c1cn[nH]c1-c1cccs1)CC2
InChIInChI=1S/C17H21N3O3S/c1-23-17-5-4-11(21)9-14(17)20(7-6-17)16(22)12-10-18-19-15(12)13-3-2-8-24-13/h2-3,8,10-11,14,21H,4-7,9H2,1H3,(H,18,19)/t11-,14-,17+/m0/s1
InChIKeyOUDUSQVVYQWQNJ-PZSREKOKSA-N
MW347.44 g/mol
LogP2.28
Rot. Bonds3

About [(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

[(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 (PubChem CID 118776041) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID118776041
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name[(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
SMILESCO[C@@]12CC[C@H](O)C[C@@H]1N(C(=O)c1cn[nH]c1-c1cccs1)CC2
InChIInChI=1S/C17H21N3O3S/c1-23-17-5-4-11(21)9-14(17)20(7-6-17)16(22)12-10-18-19-15(12)13-3-2-8-24-13/h2-3,8,10-11,14,21H,4-7,9H2,1H3,(H,18,19)/t11-,14-,17+/m0/s1
InChIKeyOUDUSQVVYQWQNJ-PZSREKOKSA-N
XLogP2.28
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Launch Full Analysis

Related Compounds

[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methanone
CID 118790408
[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone
CID 118786394
[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone
CID 118792773
[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-propan-2-yl-1,3-thiazol-2-yl)methanone
CID 118785921
[(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
(3S)-1-(5-thiophen-2-yl-1H-pyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 126444333
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]-[4-(tetrazol-1-yl)phenyl]methanone
CID 118794359
5-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-2-phenyl-1H-pyrazol-3-one
CID 118782662
[(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
[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[4-(hydroxymethyl)-2-pyridinyl]methanone
CID 118786593
(8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)-(5-thiophen-2-yl-1H-pyrazol-4-yl)methanone
CID 50978348

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]-(5-thiophen-2-yl-1H-pyrazol-4-yl)methanone?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CO[C@@]12CC[C@H](O)C[C@@H]1N(C(=O)c1cn[nH]c1-c1cccs1)CC2.
What is the InChIKey of [(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?
The InChIKey is OUDUSQVVYQWQNJ-PZSREKOKSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-23-17-5-4-11(21)9-14(17)20(7-6-17)16(22)12-10-18-19-15(12)13-3-2-8-24-13/h2-3,8,10-11,14,21H,4-7,9H2,1H3,(H,18,19)/t11-,14-,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]-(5-thiophen-2-yl-1H-pyrazol-4-yl)methanone?
[(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 has a molecular weight of 347.44 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 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]-(5-thiophen-2-yl-1H-pyrazol-4-yl)methanone is sourced from PubChem (CID 118776041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).