(3aR,9aS)-1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indol-5-ol

C15H21NO — CID 10036887

IUPAC(3aR,9aS)-1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indol-5-ol
SMILESCCCN1CC[C@H]2Cc3c(O)cccc3C[C@@H]21
InChIInChI=1S/C15H21NO/c1-2-7-16-8-6-12-9-13-11(10-14(12)16)4-3-5-15(13)17/h3-5,12,14,17H,2,6-10H2,1H3/t12-,14-/m0/s1
InChIKeyDYVLYWKEJHHXOH-JSGCOSHPSA-N
MW231.34 g/mol
LogP2.59
Rot. Bonds2

About (3aR,9aS)-1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indol-5-ol

(3aR,9aS)-1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indol-5-ol (PubChem CID 10036887) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is (3aR,9aS)-1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indol-5-ol.

Molecular Properties

Compound Name(3aR,9aS)-1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indol-5-ol
PubChem CID10036887
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name(3aR,9aS)-1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indol-5-ol
SMILESCCCN1CC[C@H]2Cc3c(O)cccc3C[C@@H]21
InChIInChI=1S/C15H21NO/c1-2-7-16-8-6-12-9-13-11(10-14(12)16)4-3-5-15(13)17/h3-5,12,14,17H,2,6-10H2,1H3/t12-,14-/m0/s1
InChIKeyDYVLYWKEJHHXOH-JSGCOSHPSA-N
XLogP2.59
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,9aS)-1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indol-5-ol?
The IUPAC name of (3aR,9aS)-1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indol-5-ol (CID 10036887) is (3aR,9aS)-1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indol-5-ol.
What is the SMILES notation for (3aR,9aS)-1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indol-5-ol?
The canonical SMILES for (3aR,9aS)-1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indol-5-ol is CCCN1CC[C@H]2Cc3c(O)cccc3C[C@@H]21.
What is the InChIKey of (3aR,9aS)-1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indol-5-ol?
The InChIKey is DYVLYWKEJHHXOH-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H21NO/c1-2-7-16-8-6-12-9-13-11(10-14(12)16)4-3-5-15(13)17/h3-5,12,14,17H,2,6-10H2,1H3/t12-,14-/m0/s1.
What are the key properties of (3aR,9aS)-1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indol-5-ol?
(3aR,9aS)-1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indol-5-ol has a molecular weight of 231.34 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9aS)-1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indol-5-ol is sourced from PubChem (CID 10036887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).