(3aR,6R,7aS)-3a-methoxy-1-(3-pyridin-3-ylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol

C17H26N2O2 — CID 118770127

IUPAC(3aR,6R,7aS)-3a-methoxy-1-(3-pyridin-3-ylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
SMILESCO[C@@]12CC[C@@H](O)C[C@@H]1N(CCCc1cccnc1)CC2
InChIInChI=1S/C17H26N2O2/c1-21-17-7-6-15(20)12-16(17)19(11-8-17)10-3-5-14-4-2-9-18-13-14/h2,4,9,13,15-16,20H,3,5-8,10-12H2,1H3/t15-,16+,17-/m1/s1
InChIKeyKEBXBAZENXIABO-IXDOHACOSA-N
MW290.41 g/mol
LogP2.02
Rot. Bonds5

About (3aR,6R,7aS)-3a-methoxy-1-(3-pyridin-3-ylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol

(3aR,6R,7aS)-3a-methoxy-1-(3-pyridin-3-ylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol (PubChem CID 118770127) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is (3aR,6R,7aS)-3a-methoxy-1-(3-pyridin-3-ylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol.

Molecular Properties

Compound Name(3aR,6R,7aS)-3a-methoxy-1-(3-pyridin-3-ylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
PubChem CID118770127
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name(3aR,6R,7aS)-3a-methoxy-1-(3-pyridin-3-ylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
SMILESCO[C@@]12CC[C@@H](O)C[C@@H]1N(CCCc1cccnc1)CC2
InChIInChI=1S/C17H26N2O2/c1-21-17-7-6-15(20)12-16(17)19(11-8-17)10-3-5-14-4-2-9-18-13-14/h2,4,9,13,15-16,20H,3,5-8,10-12H2,1H3/t15-,16+,17-/m1/s1
InChIKeyKEBXBAZENXIABO-IXDOHACOSA-N
XLogP2.02
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,6R,7aS)-3a-methoxy-1-(3-pyridin-3-ylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
The IUPAC name of (3aR,6R,7aS)-3a-methoxy-1-(3-pyridin-3-ylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol (CID 118770127) is (3aR,6R,7aS)-3a-methoxy-1-(3-pyridin-3-ylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol.
What is the SMILES notation for (3aR,6R,7aS)-3a-methoxy-1-(3-pyridin-3-ylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
The canonical SMILES for (3aR,6R,7aS)-3a-methoxy-1-(3-pyridin-3-ylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol is CO[C@@]12CC[C@@H](O)C[C@@H]1N(CCCc1cccnc1)CC2.
What is the InChIKey of (3aR,6R,7aS)-3a-methoxy-1-(3-pyridin-3-ylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
The InChIKey is KEBXBAZENXIABO-IXDOHACOSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-21-17-7-6-15(20)12-16(17)19(11-8-17)10-3-5-14-4-2-9-18-13-14/h2,4,9,13,15-16,20H,3,5-8,10-12H2,1H3/t15-,16+,17-/m1/s1.
What are the key properties of (3aR,6R,7aS)-3a-methoxy-1-(3-pyridin-3-ylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
(3aR,6R,7aS)-3a-methoxy-1-(3-pyridin-3-ylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol has a molecular weight of 290.41 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,7aS)-3a-methoxy-1-(3-pyridin-3-ylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol is sourced from PubChem (CID 118770127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).