(1S)-8-fluoro-1-propyl-1,3,4,9-tetrahydropyrano[3,4-b]indole-5-carbonitrile

C15H15FN2O — CID 141078783

IUPAC(1S)-8-fluoro-1-propyl-1,3,4,9-tetrahydropyrano[3,4-b]indole-5-carbonitrile
SMILESCCC[C@@H]1OCCc2c1[nH]c1c(F)ccc(C#N)c21
InChIInChI=1S/C15H15FN2O/c1-2-3-12-14-10(6-7-19-12)13-9(8-17)4-5-11(16)15(13)18-14/h4-5,12,18H,2-3,6-7H2,1H3/t12-/m0/s1
InChIKeyKXJFWKFWJPHFCT-LBPRGKRZSA-N
MW258.30 g/mol
LogP3.59
Rot. Bonds2

About (1S)-8-fluoro-1-propyl-1,3,4,9-tetrahydropyrano[3,4-b]indole-5-carbonitrile

(1S)-8-fluoro-1-propyl-1,3,4,9-tetrahydropyrano[3,4-b]indole-5-carbonitrile (PubChem CID 141078783) has the molecular formula C15H15FN2O and a molecular weight of 258.30 g/mol. Its IUPAC name is (1S)-8-fluoro-1-propyl-1,3,4,9-tetrahydropyrano[3,4-b]indole-5-carbonitrile.

Molecular Properties

Compound Name(1S)-8-fluoro-1-propyl-1,3,4,9-tetrahydropyrano[3,4-b]indole-5-carbonitrile
PubChem CID141078783
Molecular FormulaC15H15FN2O
Molecular Weight258.30 g/mol
Exact Mass258.12
IUPAC Name(1S)-8-fluoro-1-propyl-1,3,4,9-tetrahydropyrano[3,4-b]indole-5-carbonitrile
SMILESCCC[C@@H]1OCCc2c1[nH]c1c(F)ccc(C#N)c21
InChIInChI=1S/C15H15FN2O/c1-2-3-12-14-10(6-7-19-12)13-9(8-17)4-5-11(16)15(13)18-14/h4-5,12,18H,2-3,6-7H2,1H3/t12-/m0/s1
InChIKeyKXJFWKFWJPHFCT-LBPRGKRZSA-N
XLogP3.59
TPSA48.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-8-fluoro-1-propyl-1,3,4,9-tetrahydropyrano[3,4-b]indole-5-carbonitrile?
The IUPAC name of (1S)-8-fluoro-1-propyl-1,3,4,9-tetrahydropyrano[3,4-b]indole-5-carbonitrile (CID 141078783) is (1S)-8-fluoro-1-propyl-1,3,4,9-tetrahydropyrano[3,4-b]indole-5-carbonitrile.
What is the SMILES notation for (1S)-8-fluoro-1-propyl-1,3,4,9-tetrahydropyrano[3,4-b]indole-5-carbonitrile?
The canonical SMILES for (1S)-8-fluoro-1-propyl-1,3,4,9-tetrahydropyrano[3,4-b]indole-5-carbonitrile is CCC[C@@H]1OCCc2c1[nH]c1c(F)ccc(C#N)c21.
What is the InChIKey of (1S)-8-fluoro-1-propyl-1,3,4,9-tetrahydropyrano[3,4-b]indole-5-carbonitrile?
The InChIKey is KXJFWKFWJPHFCT-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H15FN2O/c1-2-3-12-14-10(6-7-19-12)13-9(8-17)4-5-11(16)15(13)18-14/h4-5,12,18H,2-3,6-7H2,1H3/t12-/m0/s1.
What are the key properties of (1S)-8-fluoro-1-propyl-1,3,4,9-tetrahydropyrano[3,4-b]indole-5-carbonitrile?
(1S)-8-fluoro-1-propyl-1,3,4,9-tetrahydropyrano[3,4-b]indole-5-carbonitrile has a molecular weight of 258.30 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-8-fluoro-1-propyl-1,3,4,9-tetrahydropyrano[3,4-b]indole-5-carbonitrile is sourced from PubChem (CID 141078783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).