(3aR,6S,7aS)-6-(cyclopropylmethoxy)-1-[2-(1H-imidazol-2-yl)ethyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole

C18H29N3O2 — CID 118781216

IUPAC(3aR,6S,7aS)-6-(cyclopropylmethoxy)-1-[2-(1H-imidazol-2-yl)ethyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole
SMILESCO[C@@]12CC[C@H](OCC3CC3)C[C@@H]1N(CCc1ncc[nH]1)CC2
InChIInChI=1S/C18H29N3O2/c1-22-18-6-4-15(23-13-14-2-3-14)12-16(18)21(11-7-18)10-5-17-19-8-9-20-17/h8-9,14-16H,2-7,10-13H2,1H3,(H,19,20)/t15-,16-,18+/m0/s1
InChIKeyYYGKATAVKUMZCJ-XYJFISCASA-N
MW319.45 g/mol
LogP2.39
Rot. Bonds7

About (3aR,6S,7aS)-6-(cyclopropylmethoxy)-1-[2-(1H-imidazol-2-yl)ethyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole

(3aR,6S,7aS)-6-(cyclopropylmethoxy)-1-[2-(1H-imidazol-2-yl)ethyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole (PubChem CID 118781216) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is (3aR,6S,7aS)-6-(cyclopropylmethoxy)-1-[2-(1H-imidazol-2-yl)ethyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole.

Molecular Properties

Compound Name(3aR,6S,7aS)-6-(cyclopropylmethoxy)-1-[2-(1H-imidazol-2-yl)ethyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole
PubChem CID118781216
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name(3aR,6S,7aS)-6-(cyclopropylmethoxy)-1-[2-(1H-imidazol-2-yl)ethyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole
SMILESCO[C@@]12CC[C@H](OCC3CC3)C[C@@H]1N(CCc1ncc[nH]1)CC2
InChIInChI=1S/C18H29N3O2/c1-22-18-6-4-15(23-13-14-2-3-14)12-16(18)21(11-7-18)10-5-17-19-8-9-20-17/h8-9,14-16H,2-7,10-13H2,1H3,(H,19,20)/t15-,16-,18+/m0/s1
InChIKeyYYGKATAVKUMZCJ-XYJFISCASA-N
XLogP2.39
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,6S,7aS)-6-(cyclopropylmethoxy)-1-[2-(1H-imidazol-2-yl)ethyl]-3a-methoxy-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)-6-(cyclopropylmethoxy)-1-[2-(1H-imidazol-2-yl)ethyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole?
The IUPAC name of (3aR,6S,7aS)-6-(cyclopropylmethoxy)-1-[2-(1H-imidazol-2-yl)ethyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole (CID 118781216) is (3aR,6S,7aS)-6-(cyclopropylmethoxy)-1-[2-(1H-imidazol-2-yl)ethyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole.
What is the SMILES notation for (3aR,6S,7aS)-6-(cyclopropylmethoxy)-1-[2-(1H-imidazol-2-yl)ethyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole?
The canonical SMILES for (3aR,6S,7aS)-6-(cyclopropylmethoxy)-1-[2-(1H-imidazol-2-yl)ethyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole is CO[C@@]12CC[C@H](OCC3CC3)C[C@@H]1N(CCc1ncc[nH]1)CC2.
What is the InChIKey of (3aR,6S,7aS)-6-(cyclopropylmethoxy)-1-[2-(1H-imidazol-2-yl)ethyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole?
The InChIKey is YYGKATAVKUMZCJ-XYJFISCASA-N. The full InChI is InChI=1S/C18H29N3O2/c1-22-18-6-4-15(23-13-14-2-3-14)12-16(18)21(11-7-18)10-5-17-19-8-9-20-17/h8-9,14-16H,2-7,10-13H2,1H3,(H,19,20)/t15-,16-,18+/m0/s1.
What are the key properties of (3aR,6S,7aS)-6-(cyclopropylmethoxy)-1-[2-(1H-imidazol-2-yl)ethyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole?
(3aR,6S,7aS)-6-(cyclopropylmethoxy)-1-[2-(1H-imidazol-2-yl)ethyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole has a molecular weight of 319.45 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7aS)-6-(cyclopropylmethoxy)-1-[2-(1H-imidazol-2-yl)ethyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole is sourced from PubChem (CID 118781216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).