(1S)-7-fluoro-2-(3-methoxypropyl)-1'-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

C25H21FN2O5 — CID 41068060

IUPAC(1S)-7-fluoro-2-(3-methoxypropyl)-1'-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
SMILESC=CCN1C(=O)[C@]2(c3ccccc31)c1c(oc3ccc(F)cc3c1=O)C(=O)N2CCCOC
InChIInChI=1S/C25H21FN2O5/c1-3-11-27-18-8-5-4-7-17(18)25(24(27)31)20-21(29)16-14-15(26)9-10-19(16)33-22(20)23(30)28(25)12-6-13-32-2/h3-5,7-10,14H,1,6,11-13H2,2H3/t25-/m0/s1
InChIKeyXFKYWNUNNSLHDM-VWLOTQADSA-N
MW448.45 g/mol
LogP3.20
Rot. Bonds6

About (1S)-7-fluoro-2-(3-methoxypropyl)-1'-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

(1S)-7-fluoro-2-(3-methoxypropyl)-1'-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (PubChem CID 41068060) has the molecular formula C25H21FN2O5 and a molecular weight of 448.45 g/mol. Its IUPAC name is (1S)-7-fluoro-2-(3-methoxypropyl)-1'-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

Molecular Properties

Compound Name(1S)-7-fluoro-2-(3-methoxypropyl)-1'-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
PubChem CID41068060
Molecular FormulaC25H21FN2O5
Molecular Weight448.45 g/mol
Exact Mass448.14
IUPAC Name(1S)-7-fluoro-2-(3-methoxypropyl)-1'-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
SMILESC=CCN1C(=O)[C@]2(c3ccccc31)c1c(oc3ccc(F)cc3c1=O)C(=O)N2CCCOC
InChIInChI=1S/C25H21FN2O5/c1-3-11-27-18-8-5-4-7-17(18)25(24(27)31)20-21(29)16-14-15(26)9-10-19(16)33-22(20)23(30)28(25)12-6-13-32-2/h3-5,7-10,14H,1,6,11-13H2,2H3/t25-/m0/s1
InChIKeyXFKYWNUNNSLHDM-VWLOTQADSA-N
XLogP3.20
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-7-fluoro-2-(3-methoxypropyl)-1'-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
The IUPAC name of (1S)-7-fluoro-2-(3-methoxypropyl)-1'-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (CID 41068060) is (1S)-7-fluoro-2-(3-methoxypropyl)-1'-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.
What is the SMILES notation for (1S)-7-fluoro-2-(3-methoxypropyl)-1'-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
The canonical SMILES for (1S)-7-fluoro-2-(3-methoxypropyl)-1'-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is C=CCN1C(=O)[C@]2(c3ccccc31)c1c(oc3ccc(F)cc3c1=O)C(=O)N2CCCOC.
What is the InChIKey of (1S)-7-fluoro-2-(3-methoxypropyl)-1'-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
The InChIKey is XFKYWNUNNSLHDM-VWLOTQADSA-N. The full InChI is InChI=1S/C25H21FN2O5/c1-3-11-27-18-8-5-4-7-17(18)25(24(27)31)20-21(29)16-14-15(26)9-10-19(16)33-22(20)23(30)28(25)12-6-13-32-2/h3-5,7-10,14H,1,6,11-13H2,2H3/t25-/m0/s1.
What are the key properties of (1S)-7-fluoro-2-(3-methoxypropyl)-1'-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
(1S)-7-fluoro-2-(3-methoxypropyl)-1'-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione has a molecular weight of 448.45 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-7-fluoro-2-(3-methoxypropyl)-1'-prop-2-enylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is sourced from PubChem (CID 41068060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).