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

C15H26N4O2 — CID 118764692

IUPAC(3aR,6S,7aS)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole
SMILESCCc1n[nH]c(CN2CC[C@]3(OC)CC[C@H](OC)C[C@H]23)n1
InChIInChI=1S/C15H26N4O2/c1-4-13-16-14(18-17-13)10-19-8-7-15(21-3)6-5-11(20-2)9-12(15)19/h11-12H,4-10H2,1-3H3,(H,16,17,18)/t11-,12-,15+/m0/s1
InChIKeyHDLLLVBUMQRPII-SLEUVZQESA-N
MW294.40 g/mol
LogP1.53
Rot. Bonds5

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

(3aR,6S,7aS)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole (PubChem CID 118764692) has the molecular formula C15H26N4O2 and a molecular weight of 294.40 g/mol. Its IUPAC name is (3aR,6S,7aS)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole.

Molecular Properties

Compound Name(3aR,6S,7aS)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole
PubChem CID118764692
Molecular FormulaC15H26N4O2
Molecular Weight294.40 g/mol
Exact Mass294.21
IUPAC Name(3aR,6S,7aS)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole
SMILESCCc1n[nH]c(CN2CC[C@]3(OC)CC[C@H](OC)C[C@H]23)n1
InChIInChI=1S/C15H26N4O2/c1-4-13-16-14(18-17-13)10-19-8-7-15(21-3)6-5-11(20-2)9-12(15)19/h11-12H,4-10H2,1-3H3,(H,16,17,18)/t11-,12-,15+/m0/s1
InChIKeyHDLLLVBUMQRPII-SLEUVZQESA-N
XLogP1.53
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7aS)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole?
The IUPAC name of (3aR,6S,7aS)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole (CID 118764692) is (3aR,6S,7aS)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole.
What is the SMILES notation for (3aR,6S,7aS)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole?
The canonical SMILES for (3aR,6S,7aS)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole is CCc1n[nH]c(CN2CC[C@]3(OC)CC[C@H](OC)C[C@H]23)n1.
What is the InChIKey of (3aR,6S,7aS)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole?
The InChIKey is HDLLLVBUMQRPII-SLEUVZQESA-N. The full InChI is InChI=1S/C15H26N4O2/c1-4-13-16-14(18-17-13)10-19-8-7-15(21-3)6-5-11(20-2)9-12(15)19/h11-12H,4-10H2,1-3H3,(H,16,17,18)/t11-,12-,15+/m0/s1.
What are the key properties of (3aR,6S,7aS)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole?
(3aR,6S,7aS)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole has a molecular weight of 294.40 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7aS)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole is sourced from PubChem (CID 118764692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).