(E)-2-(1,2,3,3a,4,8b-hexahydropyrrolo[3,4-b]indol-7-yloxymethyl)-3-fluoroprop-2-en-1-amine

C14H18FN3O — CID 175408508

IUPAC(E)-2-(1,2,3,3a,4,8b-hexahydropyrrolo[3,4-b]indol-7-yloxymethyl)-3-fluoroprop-2-en-1-amine
SMILESNC/C(=C\F)COc1ccc2c(c1)C1CNCC1N2
InChIInChI=1S/C14H18FN3O/c15-4-9(5-16)8-19-10-1-2-13-11(3-10)12-6-17-7-14(12)18-13/h1-4,12,14,17-18H,5-8,16H2/b9-4+
InChIKeySCXHPAYTZQDHRA-RUDMXATFSA-N
MW263.32 g/mol
LogP1.36
Rot. Bonds4

About (E)-2-(1,2,3,3a,4,8b-hexahydropyrrolo[3,4-b]indol-7-yloxymethyl)-3-fluoroprop-2-en-1-amine

(E)-2-(1,2,3,3a,4,8b-hexahydropyrrolo[3,4-b]indol-7-yloxymethyl)-3-fluoroprop-2-en-1-amine (PubChem CID 175408508) has the molecular formula C14H18FN3O and a molecular weight of 263.32 g/mol. Its IUPAC name is (E)-2-(1,2,3,3a,4,8b-hexahydropyrrolo[3,4-b]indol-7-yloxymethyl)-3-fluoroprop-2-en-1-amine.

Molecular Properties

Compound Name(E)-2-(1,2,3,3a,4,8b-hexahydropyrrolo[3,4-b]indol-7-yloxymethyl)-3-fluoroprop-2-en-1-amine
PubChem CID175408508
Molecular FormulaC14H18FN3O
Molecular Weight263.32 g/mol
Exact Mass263.14
IUPAC Name(E)-2-(1,2,3,3a,4,8b-hexahydropyrrolo[3,4-b]indol-7-yloxymethyl)-3-fluoroprop-2-en-1-amine
SMILESNC/C(=C\F)COc1ccc2c(c1)C1CNCC1N2
InChIInChI=1S/C14H18FN3O/c15-4-9(5-16)8-19-10-1-2-13-11(3-10)12-6-17-7-14(12)18-13/h1-4,12,14,17-18H,5-8,16H2/b9-4+
InChIKeySCXHPAYTZQDHRA-RUDMXATFSA-N
XLogP1.36
TPSA59.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,2,3,3a,4,8b-hexahydropyrrolo[3,4-b]indol-7-yloxymethyl)-3-fluoroprop-2-en-1-amine?
The IUPAC name of (E)-2-(1,2,3,3a,4,8b-hexahydropyrrolo[3,4-b]indol-7-yloxymethyl)-3-fluoroprop-2-en-1-amine (CID 175408508) is (E)-2-(1,2,3,3a,4,8b-hexahydropyrrolo[3,4-b]indol-7-yloxymethyl)-3-fluoroprop-2-en-1-amine.
What is the SMILES notation for (E)-2-(1,2,3,3a,4,8b-hexahydropyrrolo[3,4-b]indol-7-yloxymethyl)-3-fluoroprop-2-en-1-amine?
The canonical SMILES for (E)-2-(1,2,3,3a,4,8b-hexahydropyrrolo[3,4-b]indol-7-yloxymethyl)-3-fluoroprop-2-en-1-amine is NC/C(=C\F)COc1ccc2c(c1)C1CNCC1N2.
What is the InChIKey of (E)-2-(1,2,3,3a,4,8b-hexahydropyrrolo[3,4-b]indol-7-yloxymethyl)-3-fluoroprop-2-en-1-amine?
The InChIKey is SCXHPAYTZQDHRA-RUDMXATFSA-N. The full InChI is InChI=1S/C14H18FN3O/c15-4-9(5-16)8-19-10-1-2-13-11(3-10)12-6-17-7-14(12)18-13/h1-4,12,14,17-18H,5-8,16H2/b9-4+.
What are the key properties of (E)-2-(1,2,3,3a,4,8b-hexahydropyrrolo[3,4-b]indol-7-yloxymethyl)-3-fluoroprop-2-en-1-amine?
(E)-2-(1,2,3,3a,4,8b-hexahydropyrrolo[3,4-b]indol-7-yloxymethyl)-3-fluoroprop-2-en-1-amine has a molecular weight of 263.32 g/mol, XLogP of 1.36, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,2,3,3a,4,8b-hexahydropyrrolo[3,4-b]indol-7-yloxymethyl)-3-fluoroprop-2-en-1-amine is sourced from PubChem (CID 175408508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).