(3aR,6S,7aS)-3a-methoxy-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole

C18H25N5O2 — CID 118785675

IUPAC(3aR,6S,7aS)-3a-methoxy-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole
SMILESCO[C@@]12CC[C@H](Oc3ccccn3)C[C@@H]1N(Cc1n[nH]c(C)n1)CC2
InChIInChI=1S/C18H25N5O2/c1-13-20-16(22-21-13)12-23-10-8-18(24-2)7-6-14(11-15(18)23)25-17-5-3-4-9-19-17/h3-5,9,14-15H,6-8,10-12H2,1-2H3,(H,20,21,22)/t14-,15-,18+/m0/s1
InChIKeyDGUXIVDSKANXRT-RLFYNMQTSA-N
MW343.43 g/mol
LogP2.10
Rot. Bonds5

About (3aR,6S,7aS)-3a-methoxy-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole

(3aR,6S,7aS)-3a-methoxy-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole (PubChem CID 118785675) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is (3aR,6S,7aS)-3a-methoxy-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole.

Molecular Properties

Compound Name(3aR,6S,7aS)-3a-methoxy-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole
PubChem CID118785675
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name(3aR,6S,7aS)-3a-methoxy-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole
SMILESCO[C@@]12CC[C@H](Oc3ccccn3)C[C@@H]1N(Cc1n[nH]c(C)n1)CC2
InChIInChI=1S/C18H25N5O2/c1-13-20-16(22-21-13)12-23-10-8-18(24-2)7-6-14(11-15(18)23)25-17-5-3-4-9-19-17/h3-5,9,14-15H,6-8,10-12H2,1-2H3,(H,20,21,22)/t14-,15-,18+/m0/s1
InChIKeyDGUXIVDSKANXRT-RLFYNMQTSA-N
XLogP2.10
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,6S,7aS)-3a-methoxy-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole with MolForge

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Launch Full Analysis

Related Compounds

(3aR,6S,7aS)-3a-methoxy-1-[(5-methyl-1H-pyrazol-3-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119070726
(3aR,6S,7aS)-3a-methoxy-1-[(5-methyl-1H-imidazol-2-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole
CID 118778574
(3aR,6R,7aS)-3a-methoxy-1-[(3-methylpyrazin-2-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole
CID 118780055
(3aR,6S,7aS)-1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119074171
5-[(3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl)methyl]-3-methyl-1,2,4-oxadiazole
CID 156609611
2-[(3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl)methyl]-6-methylpyridin-3-ol
CID 156607786
5-[[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]pyrimidin-2-amine
CID 118785595
(3aR,6S,7aS)-3a-methoxy-1-[(3-methylimidazol-4-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119066772
(3aR,6S,7aS)-3a-methoxy-1-[(3-methoxyphenyl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119073155
5-[[(3aR,6S,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]isoquinoline
CID 119069219
(3aR,6R,7aS)-3a-methoxy-1-[(1-propylimidazol-2-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119071036
(3aR,6S,7aS)-1-[(2,4-dimethoxyphenyl)methyl]-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119072940

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7aS)-3a-methoxy-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole?
The IUPAC name of (3aR,6S,7aS)-3a-methoxy-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole (CID 118785675) is (3aR,6S,7aS)-3a-methoxy-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole.
What is the SMILES notation for (3aR,6S,7aS)-3a-methoxy-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole?
The canonical SMILES for (3aR,6S,7aS)-3a-methoxy-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole is CO[C@@]12CC[C@H](Oc3ccccn3)C[C@@H]1N(Cc1n[nH]c(C)n1)CC2.
What is the InChIKey of (3aR,6S,7aS)-3a-methoxy-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole?
The InChIKey is DGUXIVDSKANXRT-RLFYNMQTSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-13-20-16(22-21-13)12-23-10-8-18(24-2)7-6-14(11-15(18)23)25-17-5-3-4-9-19-17/h3-5,9,14-15H,6-8,10-12H2,1-2H3,(H,20,21,22)/t14-,15-,18+/m0/s1.
What are the key properties of (3aR,6S,7aS)-3a-methoxy-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole?
(3aR,6S,7aS)-3a-methoxy-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole has a molecular weight of 343.43 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7aS)-3a-methoxy-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole is sourced from PubChem (CID 118785675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).